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175203-34-6 | 4-Thiazolecarboxylic acid, 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-
CAS No: 175203-34-6 Catalog No: AG0020JJ MDL No:
Product Description
Catalog Number:
AG0020JJ
Chemical Name:
4-Thiazolecarboxylic acid, 2-(2,3-dihydro-1,4-benzodioxin-2-yl)-
CAS Number:
175203-34-6
Molecular Formula:
C12H9NO4S
Molecular Weight:
263.2692
IUPAC Name:
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylic acid
InChI:
InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
InChI Key:
OTPNRLRDUARFBI-UHFFFAOYSA-N
SMILES:
OC(=O)c1csc(n1)C1COc2c(O1)cccc2
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.025g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.267g/mol
Monoisotopic Mass:
263.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Discovery of a novel class of reversible non-peptide caspase inhibitors via a structure-based approach. | Journal of medicinal chemistry 20050310 |
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