| CAS Number | 850020-92-7 |
| Catalog Number | AG019P3Q |
| Chemical Name | 2-[[2-[(3-Cyanophenyl)amino]-2-oxoethyl]thio]benzoic acid |
| IUPAC Name | 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoic acid |
| InChI | InChI=1S/C16H12N2O3S/c17-9-11-4-3-5-12(8-11)18-15(19)10-22-14-7-2-1-6-13(14)16(20)21/h1-8H,10H2,(H,18,19)(H,20,21) |
| InChI Key | VJDITWKEMWCZTC-UHFFFAOYSA-N |
| MDL Number | MFCD06384987 |
| Molecular Formula | C16H12N2O3S |
| Molecular Weight | 312.3431 |
| SMILES | N#Cc1cccc(c1)NC(=O)CSc1ccccc1C(=O)O |
| Synonyms | 2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid,
850020-92-7,
2-({2-[(3-cyanophenyl)amino]-2-oxoethyl}thio)benzoic acid,
EN300-18607,
AC1M9GE0,
AC1Q72LT,
CTK7C8549,
ZINC3491365,
AKOS000118158,
MCULE-3889471516,
NE20653,
Z85929424,
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoic acid,
CID2608650,
2-[(3-cyanophenyl)carbamoylmethylsulfanyl]benzoic Acid,
Benzoic acid, 2-[[2-[(3-cyanophenyl)amino]-2-oxoethyl]thio],
|
| Complexity | 460 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.343g/mol |
| Monoisotopic Mass | 312.057g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number