(5Z)-5-((5-NITROTHIOPHEN-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 ADMQWJLWDVCOMN-JYRVWZFOSA-N
Smiles [O-][N+](=O)c1ccc(\C=C\2/S\C(=N\c3nc(cs3)c4ccccc4)\NC2=O)s1
InChI
InChI=1S/C17H10N4O3S3/c22-15-13(8-11-6-7-14(26-11)21(23)24)27-17(19-15)20-16-18-12(9-25-16)10-4-2-1-3-5-10/h1-9H,(H,18,19,20,22)/b13-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H10N4O3S3
Molecular Weight 414.48
AlogP 4.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 181.95
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2297966
PubChem 76313279
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