(5Z)-2-(4-(4-METHOXYPHENYL)THIAZOL-2-YLIMINO)-5-((1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)METHYLENE)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 OEGOOEQXQDBJAB-DHDCSXOGSA-N
Smiles COc1ccc(cc1)c2csc(\N=C\3/NC(=O)\C(=C\c4ccc([N+](=O)[O-])n4C)\S3)n2
InChI
InChI=1S/C19H15N5O4S2/c1-23-12(5-8-16(23)24(26)27)9-15-17(25)21-19(30-15)22-18-20-14(10-29-18)11-3-6-13(28-2)7-4-11/h3-10H,1-2H3,(H,20,21,22,25)/b15-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H15N5O4S2
Molecular Weight 441.48
AlogP 4.32
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 167.86
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2297971
PubChem 76309579
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