| CAS Number | 1152604-97-1 |
| Catalog Number | AG01AH6Y |
| Chemical Name | 2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylic acid |
| IUPAC Name | 2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylic acid |
| InChI | InChI=1S/C12H7NO3S/c14-12(15)8-6-17-11(13-8)10-5-7-3-1-2-4-9(7)16-10/h1-6H,(H,14,15) |
| InChI Key | NHGSNHLPFXYDOB-UHFFFAOYSA-N |
| MDL Number | MFCD11102965 |
| Molecular Formula | C12H7NO3S |
| Molecular Weight | 245.2539 |
| SMILES | OC(C1N=C(C2OC3=C(C=CC=C3)C=2)SC=1)=O |
| Synonyms | 2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylic acid,
1152604-97-1,
ZINC34961468,
AKOS009312239,
MCULE-6032351896,
NE52866,
EN300-73870,
Z1270387302,
|
| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.252g/mol |
| Monoisotopic Mass | 245.015g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 91.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number