4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
Compound characteristics
| Compound ID: | C354-1480 |
| Compound Name: | 4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate |
| Molecular Weight: | 482.6 |
| Molecular Formula: | C19 H22 N4 O5 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)SCC(C)C)=O)ccc1OS(C)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.87 |
| logD: | 3.2 |
| logSw: | -4.74 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 257.64 |
| InChI Key: | XYCCZSKTTSZMTG-UHFFFAOYSA-N |