6-NITRO-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE

/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 WWOYQQYXBCPNFY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(cc5s4)[N+](=O)[O-]
InChI
InChI=1S/C20H12N8O4S/c29-27(30)14-5-3-12(4-6-14)18-23-24-19(13-2-1-9-21-11-13)26(18)25-20-22-16-8-7-15(28(31)32)10-17(16)33-20/h1-11H,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12N8O4S
Molecular Weight 460.43
AlogP 4.11
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 188.4
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2282273
PubChem 53361158
CONTENTS