| CAS Number | 115311-26-7 |
| Catalog Number | AG019L3C(AGN-PC-00PZQK) |
| Chemical Name | 2-[4-(propan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid |
| IUPAC Name | 2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxylic acid |
| InChI | InChI=1S/C13H13NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-8H,1-2H3,(H,15,16) |
| InChI Key | CASMWKSPVZDRCY-UHFFFAOYSA-N |
| MDL Number | MFCD07375281 |
| Molecular Formula | C13H13NO2S |
| Molecular Weight | 247.3128 |
| SMILES | CC(C1=CC=C(C2SC=C(C(O)=O)N=2)C=C1)C |
| Synonyms | 2-(4-isopropylphenyl)-1,3-thiazole-4-carboxylic acid,
115311-26-7,
2-[4-(PROPAN-2-YL)PHENYL]-1,3-THIAZOLE-4-CARBOXYLIC ACID,
AC1Q1OKW,
SCHEMBL9613341,
CTK6A4984,
ZINC12760839,
AKOS009151791,
AB41586,
MCULE-8795423962,
NE31756,
EN300-29691,
J-003279,
Z235362987,
4-Thiazolecarboxylic acid, 2-[4-(1-methylethyl)phenyl]-,
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.312g/mol |
| Monoisotopic Mass | 247.067g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number