METHYL 2-(5-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-6-FLUOROBENZO[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 LUSFSIFBMLTRTR-UHFFFAOYSA-N
Smiles COC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1
InChI
InChI=1S/C18H15FN2O4S2/c1-25-15(22)8-26-18-20-12-7-13(11(19)6-14(12)27-18)21-16(23)9-4-2-3-5-10(9)17(21)24/h6-7H,2-5,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15FN2O4S2
Molecular Weight 406.45
AlogP 3.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 130.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Toxicity in rice wheat assessed as visual injury at 300 g/ha by crop-selectivity assay Triticum aestivum 0.0 %
Toxicity in rice wheat assessed as visual injury at 150 g/ha by crop-selectivity assay Triticum aestivum 0.0 %
Toxicity in rice wheat assessed as visual injury at 75 g/ha by crop-selectivity assay Triticum aestivum 0.0 %
Toxicity in Brassica napus (oilseed rape) assessed as visual injury at 150 g/ha by crop-selectivity assay Brassica napus 50.0 %
Toxicity in Zea mays (maize) plant assessed as visual injury at 150 g/ha by crop-selectivity assay Zea mays 40.0 %
Toxicity in Glycine max (soybean) plant assessed as visual injury at 150 g/ha by crop-selectivity assay Glycine max 50.0 %
Toxicity in Oryza sativa (rice) plant assessed as visual injury at 150 g/ha by crop-selectivity assay Oryza sativa 60.0 %
Toxicity in Gossypium hirsutum (cotton) plant assessed as visual injury at 150 g/ha by crop-selectivity assay Gossypium hirsutum 80.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Abutilon theophrasti 80.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Brassica juncea 50.0 %
Herbicidal activity against Eclipta prostrata assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Eclipta prostrata 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Amaranthus retroflexus 80.0 %
Herbicidal activity against Setaria faberi (Giant Foxtail) assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Setaria faberi 50.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Digitaria sanguinalis 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 75 g/ha postemergence treatment measured after 15 days by Greenhouse test Echinochloa crus-galli 50.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Abutilon theophrasti 80.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Brassica juncea 50.0 %
Herbicidal activity against Eclipta prostrata assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Eclipta prostrata 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Amaranthus retroflexus 80.0 %
Herbicidal activity against Setaria faberi (Giant Foxtail) assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Setaria faberi 50.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Digitaria sanguinalis 50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 37.5 g/ha postemergence treatment measured after 15 days by Greenhouse test Echinochloa crus-galli 50.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 150 g/ha postemergence treatment measured after 15 days by Greenhouse test Brassica juncea 80.0 %
Herbicidal activity against Eclipta prostrata assessed as growth inhibition at 150 g/ha postemergence treatment measured after 15 days by Greenhouse test Eclipta prostrata 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 150 g/ha postemergence treatment measured after 15 days by Greenhouse test Amaranthus retroflexus 80.0 %
Herbicidal activity against Setaria faberi (Giant Foxtail) assessed as growth inhibition at 150 g/ha postemergence treatment measured after 15 days by Greenhouse test Setaria faberi 60.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 150 g/ha postemergence treatment measured after 15 days by Greenhouse test Digitaria sanguinalis 60.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 150 g/ha postemergence treatment measured after 15 days by Greenhouse test Echinochloa crus-galli 60.0 %
Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase by UV-vis spectrophotometry Homo sapiens 1.22 %

Cross References

Resources Reference
ChEMBL CHEMBL2228331
PubChem 53342415
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