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21578-56-3 | 4-(3-OXO-2,3-DIHYDRO-THIAZOLO[3,2-A]BENZO[D]IMIDAZOL-2-YLAZO)-BENZENESULFONAMIDE
CAS No: 21578-56-3 Catalog No: AG007PWR MDL No:
Product Description
Catalog Number:
AG007PWR
Chemical Name:
4-(3-OXO-2,3-DIHYDRO-THIAZOLO[3,2-A]BENZO[D]IMIDAZOL-2-YLAZO)-BENZENESULFONAMIDE
CAS Number:
21578-56-3
Molecular Formula:
C15H11N5O3S2
Molecular Weight:
373.4095
IUPAC Name:
4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)diazenyl]benzenesulfonamide
InChI:
InChI=1S/C15H11N5O3S2/c16-25(22,23)10-7-5-9(6-8-10)18-19-13-14(21)20-12-4-2-1-3-11(12)17-15(20)24-13/h1-8,13H,(H2,16,22,23)
InChI Key:
GWESPXKLHYXRDQ-UHFFFAOYSA-N
SMILES:
O=C1C(N=Nc2ccc(cc2)S(=O)(=O)N)Sc2n1c1ccccc1n2
NSC Number:
380502
Properties
Complexity:
657
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.03g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
373.405g/mol
Monoisotopic Mass:
373.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Application of CoMFA and CoMSIA 3D-QSAR and docking studies in optimization of mercaptobenzenesulfonamides as HIV-1 integrase inhibitors. | Journal of medicinal chemistry 20040115 |
| HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching. | Journal of medicinal chemistry 19970314 |
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