(5Z)-5-(2-OXOINDOLIN-3-YLIDENE)-2-(THIAZOL-2-YLIMINO)THIAZOLIDIN-4-ONE

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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 YYXLTGXTJQTRSP-XFFZJAGNSA-N
Smiles O=C1Nc2ccccc2C1\C=C\3/S\C(=N\c4nccs4)\NC3=O
InChI
InChI=1S/C15H10N4O2S2/c20-12-9(8-3-1-2-4-10(8)17-12)7-11-13(21)18-15(23-11)19-14-16-5-6-22-14/h1-7,9H,(H,17,20)(H,16,18,19,21)/b11-7-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10N4O2S2
Molecular Weight 342.4
AlogP 1.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 136.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2297973
PubChem 76327725
CONTENTS