| CAS Number | 731793-32-1 |
| Catalog Number | AG019IP6 |
| Chemical Name | 2-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid |
| IUPAC Name | 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid |
| InChI | InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19) |
| InChI Key | WBQMIXUIDXQLND-UHFFFAOYSA-N |
| MDL Number | MFCD04631455 |
| Molecular Formula | C13H13N3O3S |
| Molecular Weight | 291.3256 |
| SMILES | CN1C(SCC(NC2=C(C(O)=O)C=CC=C2)=O)=NC=C1 |
| Synonyms | 2-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid,
731793-32-1,
2-({[(1-methyl-1H-imidazol-2-yl)thio]acetyl}amino)benzoic acid,
AC1MVVTP,
AC1Q3YZL,
CTK7G7629,
2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic Acid,
ZINC3277450,
AKOS000117025,
MCULE-2433011522,
NE21693,
EN300-07342,
Z18499803,
CID3689753,
2-(([(1-methyl-1h-imidazol-2-yl)thio]acetyl)amino)benzoic acid,
|
| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.325g/mol |
| Monoisotopic Mass | 291.068g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number