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Home > Nitro Compounds > 23505-64-8
23505-64-8 | Benzothiazole, 2-nitro-
CAS No: 23505-64-8 Catalog No: AG002NGD MDL No:
Product Description
Catalog Number:
AG002NGD
Chemical Name:
Benzothiazole, 2-nitro-
CAS Number:
23505-64-8
Molecular Formula:
C7H4N2O2S
Molecular Weight:
180.1839
IUPAC Name:
2-nitro-1,3-benzothiazole
InChI:
InChI=1S/C7H4N2O2S/c10-9(11)7-8-5-3-1-2-4-6(5)12-7/h1-4H
InChI Key:
NSYKYZBOQLCIHR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1nc2c(s1)cccc2
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.999g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.181g/mol
Monoisotopic Mass:
179.999g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Mycobacterium tuberculosis and Clostridium difficille interactomes: demonstration of rapid development of computational system for bacterial interactome prediction. | Microbial informatics and experimentation 20120101 |
| Essential metabolites of Mycobacterium tuberculosis and their mimics. | mBio 20110101 |
| Mycobacterium tuberculosis phosphoribosylpyrophosphate synthetase: biochemical features of a crucial enzyme for mycobacterial cell wall biosynthesis. | PloS one 20100101 |
| Automated docking screens: a feasibility study. | Journal of medicinal chemistry 20090924 |
| A mapping of drug space from the viewpoint of small molecule metabolism. | PLoS computational biology 20090801 |
| Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening. | Journal of medicinal chemistry 20081009 |
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