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136994-97-3 | 1H,3H-Thiazolo[3,4-a]benzimidazole, 1-(2-nitrophenyl)-
CAS No: 136994-97-3 Catalog No: AG0012NQ MDL No:
Product Description
Catalog Number:
AG0012NQ
Chemical Name:
1H,3H-Thiazolo[3,4-a]benzimidazole, 1-(2-nitrophenyl)-
CAS Number:
136994-97-3
Molecular Formula:
C15H11N3O2S
Molecular Weight:
297.3317
IUPAC Name:
1-(2-nitrophenyl)-1,3-dihydro-[1,3]thiazolo[3,4-a]benzimidazole
InChI:
InChI=1S/C15H11N3O2S/c19-18(20)12-7-3-1-5-10(12)15-17-13-8-4-2-6-11(13)16-14(17)9-21-15/h1-8,15H,9H2
InChI Key:
PSYDBXIUPWICOV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccccc1C1SCc2n1c1ccccc1n2
NSC Number:
634462
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.057g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.332g/mol
Monoisotopic Mass:
297.057g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs). | Bioorganic & medicinal chemistry 19991101 |
| Anti-HIV agents. I: Synthesis and in vitro anti-HIV evaluation of novel 1H,3H-thiazolo[3,4-a]benzimidazoles. | Farmaco (Societa chimica italiana : 1989) 19910601 |
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