4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
Compound characteristics
| Compound ID: | C356-1258 |
| Compound Name: | 4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate |
| Molecular Weight: | 514.6 |
| Molecular Formula: | C19 H22 N4 O7 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nnc(s2)S(CC(C)C)(=O)=O)=O)ccc1OS(C)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.77 |
| logD: | 0.41 |
| logSw: | -3.86 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 292.58 |
| InChI Key: | ZWEFDCBYVGLUIX-UHFFFAOYSA-N |