HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-(4,5-Dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
2(3H)-Benzoxazolone, 3-[[(4,5-dihydro-2-thiazolyl)thio]methyl]- · 3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-1,3-benzoxazol-2(3H)-one
Identifiers & Physical Properties
| CAS No. | 247181-70-0 |
|---|---|
| Molecular formula | C11H10N2O2S2 |
| Average molar mass | 266.3 g/mol |
| Monoisotopic mass | 266.01836991 g/mol |
| SMILES | O=c1oc2ccccc2n1CSC1=NCCS1 |
| InChIKey | UXIVMKYPOVSJEH-UHFFFAOYSA-N |
| PubChem CID | 645679 |
| ChEMBL | CHEMBL1535720 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 92.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 3 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 348 |
| Boiling point | 424.3±47.0 °C(Predicted) |
| Density | 1.54±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 3.50±0.10(Predicted) |