| CAS Number | 1282763-59-0 |
| Catalog Number | AG01ACQ9 |
| Chemical Name | 6-oxo-1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridine-3-carboxylic acid |
| IUPAC Name | 6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O3S/c1-8(2)12-14-10(7-19-12)6-15-5-9(13(17)18)3-4-11(15)16/h3-5,7-8H,6H2,1-2H3,(H,17,18) |
| InChI Key | NSULXCGRVQKOQQ-UHFFFAOYSA-N |
| MDL Number | MFCD16404135 |
| Molecular Formula | C13H14N2O3S |
| Molecular Weight | 278.3269 |
| SMILES | CC(C1SC=C(CN2C(=O)C=CC(C(O)=O)=C2)N=1)C |
| Synonyms | 6-oxo-1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridine-3-carboxylic acid,
1282763-59-0,
ZINC49277190,
AKOS010748661,
MCULE-3874814788,
NE50050,
Z1665498707,
|
| Complexity | 445 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.326g/mol |
| Monoisotopic Mass | 278.073g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 98.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number