2[1-{5-(4-(METHYLTHIO)PHENYL)-3-(4-NITROPHENYL)-4,5-DIHYDRO-1H-PYRAZOLYL}]-4-(4-NITRO-PHENYL)-[1,3]-THIAZOLE

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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 KRPRZNKUHCQEFZ-UHFFFAOYSA-N
Smiles CSc1ccc(cc1)C2CC(=NN2c3nc(cs3)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)[N+](=O)[O-]
InChI
InChI=1S/C25H19N5O4S2/c1-35-21-12-6-18(7-13-21)24-14-22(16-2-8-19(9-3-16)29(31)32)27-28(24)25-26-23(15-36-25)17-4-10-20(11-5-17)30(33)34/h2-13,15,24H,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H19N5O4S2
Molecular Weight 517.58
AlogP 6.46
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 173.66
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2282749
PubChem 76319963
CONTENTS