(Z) 5-(4-CHLOROBENZYLIDENE)-3-(4-METHYL-BENZYL)-THIAZOLIDINE-2,4-DIONE

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Molecule Category Free-form
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 KZLKXQJXVRKSKW-YBEGLDIGSA-N
Smiles Cc1ccc(CN2C(=O)S\C(=C/c3ccc(Cl)cc3)\C2=O)cc1
InChI
InChI=1S/C18H14ClNO2S/c1-12-2-4-14(5-3-12)11-20-17(21)16(23-18(20)22)10-13-6-8-15(19)9-7-13/h2-10H,11H2,1H3/b16-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14ClNO2S
Molecular Weight 343.83
AlogP 4.88
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 62.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL396968
PubChem 1819991
SureChEMBL SCHEMBL6686570
ZINC ZINC01018942
CONTENTS