5-(4-CHLOROPHENYL)-N'-[5-(4-FLUOROBENZYLIDENE)-4-OXO-3-PHENYLTHIAZOLIDIN-2-YLIDENE]-1-PHENYL-1H-PYRAZOLE-3-CARBOHYDRAZIDE

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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 KDRXFTGKQHVMGQ-FQRAWKQESA-N
Smiles Fc1ccc(\C=C\2/S\C(=N\NC(=O)c3cc(c4ccc(Cl)cc4)n(n3)c5ccccc5)\N(C2=O)c6ccccc6)cc1
InChI
InChI=1S/C32H21ClFN5O2S/c33-23-15-13-22(14-16-23)28-20-27(37-39(28)26-9-5-2-6-10-26)30(40)35-36-32-38(25-7-3-1-4-8-25)31(41)29(42-32)19-21-11-17-24(34)18-12-21/h1-20H,(H,35,40)/b29-19-,36-32+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H21ClFN5O2S
Molecular Weight 594.06
AlogP 8.15
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 104.89
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2263353
PubChem 76333968
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