2-(3-(3,4-DIMETHOXYPHENYL)-5-(5-(2-METHYL-6-NITROPHENYL)FURAN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)-4-(4-NITROPHENYL)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 ZBPTXXZEEYDGLB-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C2=NN(C(C2)c3oc(cc3)c4c(C)cccc4[N+](=O)[O-])c5nc(cs5)c6ccc(cc6)[N+](=O)[O-]
InChI
InChI=1S/C31H25N5O7S/c1-18-5-4-6-24(36(39)40)30(18)28-14-13-26(43-28)25-16-22(20-9-12-27(41-2)29(15-20)42-3)33-34(25)31-32-23(17-44-31)19-7-10-21(11-8-19)35(37)38/h4-15,17,25H,16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H25N5O7S
Molecular Weight 611.62
AlogP 7.47
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 179.96
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2282742
PubChem 76327192
CONTENTS