2-(2-CHLORO-5-NITROPHENYL)-3-{4-[(2-PHENYL-4-QUINAZOLINYL)AMINO]BENZOYL}-1,3,4-THIADIAZOLIUM-5-THIOLATE

/static/temp/default.svg Search structure
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 IZTNIFRFHKEFOA-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Cl)c(c1)c2sc([S-])n[n+]2C(=O)c3ccc(Nc4nc(nc5ccccc45)c6ccccc6)cc3
InChI
InChI=1S/C29H17ClN6O3S2/c30-23-15-14-20(36(38)39)16-22(23)28-35(34-29(40)41-28)27(37)18-10-12-19(13-11-18)31-26-21-8-4-5-9-24(21)32-25(33-26)17-6-2-1-3-7-17/h1-16H,(H-,31,32,33,34,37,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H17ClN6O3S2
Molecular Weight 597.07
AlogP 8.33
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 165.61
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2234906
PubChem 76315150
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