METHYL 2-(6-BROMO-5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)BENZO[D]THIAZOL-2-YLTHIO)ACETATE

/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 SXFCGFPFDFNHFH-UHFFFAOYSA-N
Smiles COC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Br)cc2s1
InChI
InChI=1S/C16H16BrN3O4S2/c1-16(2,3)13-19-20(15(22)24-13)10-6-9-11(5-8(10)17)26-14(18-9)25-7-12(21)23-4/h5-6H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16BrN3O4S2
Molecular Weight 458.35
AlogP 4.81
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 134.62
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Eclipta prostrata 0.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Eclipta prostrata 0.0 %
Post-emergence herbicidal activity against Rumex acetosa assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Rumex acetosa 60.0 %
Post-emergence herbicidal activity against Rumex acetosa assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Rumex acetosa 50.0 %
Post-emergence herbicidal activity against Rumex acetosa assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Rumex acetosa 40.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Amaranthus retroflexus 60.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Amaranthus retroflexus 50.0 %
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Cyperus iria 50.0 %
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Cyperus iria 40.0 %
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Cyperus iria 40.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Abutilon theophrasti 0.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Abutilon theophrasti 0.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Abutilon theophrasti 0.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Polygonum humifusum 70.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Polygonum humifusum 70.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Polygonum humifusum 60.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as growth inhibition at emulsified concentrate of 75 g/ai ha after 15 days by greenhouse test Brassica juncea 0.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as growth inhibition at emulsified concentrate of 37.5 g/ai ha after 15 days by greenhouse test Brassica juncea 0.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Eclipta prostrata 0.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Amaranthus retroflexus 80.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Brassica juncea 0.0 %
Post-emergence herbicidal activity against Poa annua assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Poa annua 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at emulsified concentrate of 150 g/ai ha after 15 days by greenhouse test Echinochloa crus-galli 0.0 %
Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry Homo sapiens 7413.1 nM Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry Homo sapiens 7460.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2230208
PubChem 45276970
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