4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate
4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C356-0044 |
| Compound Name: | 4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate |
| Molecular Weight: | 520.56 |
| Molecular Formula: | C20 H16 N4 O7 S3 |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nnc(s2)S(C)(=O)=O)=O)ccc1OS(c1ccccc1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.42 |
| logD: | 0.07 |
| logSw: | -3.73 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 302.47 |
| InChI Key: | JSQMUOHKTDEBRE-UHFFFAOYSA-N |