4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C354-0069 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate |
| Molecular Weight: | 502.59 |
| Molecular Formula: | C21 H18 N4 O5 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)ccc1OS(c1ccccc1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.11 |
| logD: | 3.44 |
| logSw: | -4.75 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 254.56 |
| InChI Key: | WVRIBFJDVYMGRH-UHFFFAOYSA-N |