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 NPKVKCVWACTRTM-UHFFFAOYSA-N
Smiles Clc1ccc(NC(=O)OC2CSC(SC2)(C#N)c3ccc(Cl)cc3)cc1
InChI
InChI=1S/C18H14Cl2N2O2S2/c19-13-3-1-12(2-4-13)18(11-21)25-9-16(10-26-18)24-17(23)22-15-7-5-14(20)6-8-15/h1-8,16H,9-10H2,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Cl2N2O2S2
Molecular Weight 425.35
AlogP 5.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 112.72
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean plant leaf assessed as mortality at 500 ppm after 2 days Tetranychus urticae 60.0 %
Insecticidal activity against 5th instar larva of Chilo suppressalis assessed as mortality at 50 ug/g after 48 hr Chilo suppressalis 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289553
PubChem 15710261