2-(3-(4-CHLOROPHENYL)-2-((3-HYDROXY-4-METHOXYBENZYLIDENE)HYDRAZONO)-2,3-DIHYDROTHIAZOL-4-YL)CYCLOHEXA-2,5-DIENE-1,4-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 HBXGRCHNDTWYDV-KZHFWBEPSA-N
Smiles COc1ccc(\C=N\N=C\2/SC=C(N2c3ccc(Cl)cc3)C4=CC(=O)C=CC4=O)cc1O
InChI
InChI=1S/C23H16ClN3O4S/c1-31-22-9-2-14(10-21(22)30)12-25-26-23-27(16-5-3-15(24)4-6-16)19(13-32-23)18-11-17(28)7-8-20(18)29/h2-13,30H,1H3/b25-12+,26-23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H16ClN3O4S
Molecular Weight 465.91
AlogP 4.46
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 116.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2282684
PubChem 76316262
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