1-[[1-(BENZOTHIAZOL-2-YL)-1-METHYL]ETHYL]-4-METHYL-3-PHENYL-3-PYRROLIN-2-ONE

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BVTGQXHJDPSMEN-UHFFFAOYSA-N
Smiles CC1=C(C(=O)N(C1)C(C)(C)c2nc3ccccc3s2)c4ccccc4
InChI
InChI=1S/C21H20N2OS/c1-14-13-23(19(24)18(14)15-9-5-4-6-10-15)21(2,3)20-22-16-11-7-8-12-17(16)25-20/h4-12H,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N2OS
Molecular Weight 348.46
AlogP 4.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 61.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Lindernia procumbens at 250 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens None
Herbicidal activity against Lindernia procumbens at 500 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens None
Herbicidal activity against Monochoria vaginalis at 1000 g /ha treated at 1.5 to 2-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis None
Herbicidal activity against Monochoria vaginalis at 500 g /ha treated at 1.5 to 2-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis None
Herbicidal activity against Schoenoplectiella juncoides at 1000 g /ha treated at 1.5 to 2.1-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides None
Herbicidal activity against Monochoria vaginalis at 250 g /ha treated at 1.5 to 2-leaf stage measured after 26 days by outdoor concrete pot test Monochoria vaginalis None
Herbicidal activity against Schoenoplectiella juncoides at 500 g /ha treated at 1.5 to 2.1-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides None
Herbicidal activity against Schoenoplectiella juncoides at 250 g /ha treated at 1.5 to 2.1-leaf stage measured after 26 days by outdoor concrete pot test Schoenoplectiella juncoides None
Herbicidal activity against Echinochloa oryzicola at 1000 g /ha treated at 1.5 to 2-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola at 500 g /ha treated at 1.5 to 2-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola at 250 g /ha treated at 1.5 to 2-leaf stage measured after 26 days by outdoor concrete pot test Echinochloa oryzicola None
Phytotoxicity against two-leaf stage Oryza sativa cv. Nihonbare (rice) planted 1 cm depth measured after 20 to 25 weeks Oryza sativa 2.5 g/acre
Phytotoxicity against two-leaf stage Oryza sativa cv. Nihonbare (rice) planted 3 cm depth measured after 20 to 25 weeks Oryza sativa 10.0 g/acre
Herbicide activity against Sagittaria pygmaea under greenhouse condition compound treated at 0.5 leaf-stage measured after 14 to 20 days Sagittaria pygmaea 20.0 g/acre
Herbicide activity against Schoenoplectiella juncoides under greenhouse condition compound treated at emergence-stage measured after 14 to 20 days Schoenoplectiella juncoides 20.0 g/acre
Herbicide activity against Echinochloa oryzicola under greenhouse condition compound treated at 2 leaf-stage measured after 14 to 20 days Echinochloa oryzicola 1.25 g/acre
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition measured after 14 to 20 days Echinochloa oryzicola 0.313 g/acre
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as time duration of residual effect at 500 g /ha Echinochloa oryzicola 42.0 day
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as time duration of residual effect at 125 g /ha Echinochloa oryzicola 27.0 day
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as time duration of residual effect at 500 g /ha Echinochloa oryzicola 42.0 day
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as time duration of residual effect at 125 g /ha Echinochloa oryzicola 30.0 day
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 42 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 33 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 27 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 20 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 13 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 6 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 42 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 33 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 27 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 13 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 20 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola grown in water-drained pot under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 6 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 1000 g /ha measured after 42 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 1000 g /ha measured after 33 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 1000 g /ha measured after 27 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 1000 g /ha measured after 20 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 1000 g /ha measured after 13 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 42 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 1000 g /ha measured after 6 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 33 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 27 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 20 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 13 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 250 g /ha measured after 6 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 42 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 27 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 33 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 20 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 13 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 500 g /ha measured after 6 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 42 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 33 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 27 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 20 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 6 days Echinochloa oryzicola None
Herbicidal activity against Echinochloa oryzicola under greenhouse condition assessed as growth inhibition at 125 g /ha measured after 13 days Echinochloa oryzicola None
Herbicidal activity against Cyperus serotinus at 500 g /ha treated at 1 to 1.5-leaf stage measured after 26 days by outdoor concrete pot test Cyperus serotinus None
Herbicidal activity against Cyperus serotinus at 1000 g /ha treated at 1 to 1.5-leaf stage measured after 26 days by outdoor concrete pot test Cyperus serotinus None
Herbicidal activity against Cyperus serotinus at 250 g /ha treated at 1 to 1.5-leaf stage measured after 26 days by outdoor concrete pot test Cyperus serotinus None
Herbicidal activity against Sagittaria pygmaea at 1000 g /ha treated at 0.5 to 1-leaf stage measured after 26 days by outdoor concrete pot test Sagittaria pygmaea None
Herbicidal activity against Sagittaria pygmaea at 500 g /ha treated at 0.5 to 1-leaf stage measured after 26 days by outdoor concrete pot test Sagittaria pygmaea None
Herbicidal activity against Sagittaria pygmaea at 250 g /ha treated at 0.5 to 1-leaf stage measured after 26 days by outdoor concrete pot test Sagittaria pygmaea None
Herbicidal activity against Elatine triandra at 500 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra None
Herbicidal activity against Elatine triandra at 1000 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra None
Herbicidal activity against Elatine triandra at 250 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Elatine triandra None
Herbicidal activity against Rotala indica at 1000 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Rotala indica None
Herbicidal activity against Rotala indica at 500 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Rotala indica None
Herbicidal activity against Rotala indica at 250 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Rotala indica None
Herbicidal activity against Lindernia procumbens at 1000 g /ha treated at 1 to 2-pairs of leaf stage measured after 26 days by outdoor concrete pot test Lindernia procumbens None

Cross References

Resources Reference
ChEMBL CHEMBL2288818
PubChem 67840495
SureChEMBL SCHEMBL9392254
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