ETHYL 2-(5-(5-TERT-BUTYL-2-OXO-1,3,4-OXADIAZOL-3(2H)-YL)-6-CHLOROBENZO[D]THIAZOL-2-YLTHIO)PROPANOATE

/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 QUKUVQDICLTNQE-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)Sc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(Cl)cc2s1
InChI
InChI=1S/C18H20ClN3O4S2/c1-6-25-14(23)9(2)27-16-20-11-8-12(10(19)7-13(11)28-16)22-17(24)26-15(21-22)18(3,4)5/h7-9H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20ClN3O4S2
Molecular Weight 441.95
AlogP 5.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 134.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
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 40.0 %
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 30.0 %
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 0.0 %
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 100.0 %
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 60.0 %
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 70.0 %
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 60.0 %
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 60.0 %
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 60.0 %
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 40.0 %
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 70.0 %
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 100.0 %
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 50.0 %
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 1698.24 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 1690.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1926965
PubChem 45276494
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