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177785-47-6

177785-47-6 | 1,2-Benzisothiazole-2(3H)-acetic acid, α-[(1S)-1-methylpropyl]-3-oxo-, (αS)-

CAS No: 177785-47-6 Catalog No: AG0025JE MDL No:

Product Description

Catalog Number:
AG0025JE
Chemical Name:
1,2-Benzisothiazole-2(3H)-acetic acid, α-[(1S)-1-methylpropyl]-3-oxo-, (αS)-
CAS Number:
177785-47-6
Molecular Formula:
C13H15NO3S
Molecular Weight:
265.3281
IUPAC Name:
(2S,3S)-3-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
InChI:
InChI=1S/C13H15NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-14/h4-8,11H,3H2,1-2H3,(H,16,17)/t8-,11-/m0/s1
InChI Key:
FUSYFEXGXRDJNB-KWQFWETISA-N
SMILES:
CC[C@@H]([C@H](n1sc2c(c1=O)cccc2)C(=O)O)C
UNII:
103QB0867Q

Properties

Complexity:
347  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
265.077g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
265.327g/mol
Monoisotopic Mass:
265.077g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
82.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  

Literature

Title Journal
Inhibition of the early phase of HIV replication by an isothiazolone, PD 161374. Antiviral research 20010201
2,2'-Dithiobisbenzamides and 2-benzisothiazolones, two new classes of antiretroviral agents: SAR and mechanistic considerations. Drug design and discovery 19970501
The human immunodeficiency virus type 1 (HIV-1) nucleocapsid protein zinc ejection activity of disulfide benzamides and benzisothiazolones: correlation with anti-HIV and virucidal activities. Antimicrobial agents and chemotherapy 19970201

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