| CAS Number | 1157331-90-2 |
| Catalog Number | AG01A1OW |
| Chemical Name | 2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid |
| IUPAC Name | 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid |
| InChI | InChI=1S/C12H9NO3S/c14-12(15)10-6-13-11(17-10)8-1-2-9-7(5-8)3-4-16-9/h1-2,5-6H,3-4H2,(H,14,15) |
| InChI Key | IWNHLYGNTGDUNG-UHFFFAOYSA-N |
| MDL Number | MFCD12065184 |
| Molecular Formula | C12H9NO3S |
| Molecular Weight | 247.2698 |
| SMILES | OC(C1SC(C2=CC3=C(OCC3)C=C2)=NC=1)=O |
| Synonyms | 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid,
1157331-90-2,
SCHEMBL6246566,
STL302053,
ZINC37362523,
AKOS009988616,
MCULE-8295117161,
NE39539,
Z1483956793,
|
| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.268g/mol |
| Monoisotopic Mass | 247.03g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 87.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number