(5Z)-5-((1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)METHYLENE)-2-(4-PHENYLTHIAZOL-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 ZMQCXLMQRKSKAA-ZROIWOOFSA-N
Smiles Cn1c(\C=C\2/S\C(=N\c3nc(cs3)c4ccccc4)\NC2=O)ccc1[N+](=O)[O-]
InChI
InChI=1S/C18H13N5O3S2/c1-22-12(7-8-15(22)23(25)26)9-14-16(24)20-18(28-14)21-17-19-13(10-27-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20,21,24)/b14-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13N5O3S2
Molecular Weight 411.46
AlogP 4.33
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 158.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2297970
PubChem 76316819
CONTENTS