4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methyl-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 4-methyl-1-benzenesulfonate
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methyl-1-benzenesulfonate
Compound characteristics
| Compound ID: | C354-0070 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methyl-1-benzenesulfonate |
| Molecular Weight: | 516.62 |
| Molecular Formula: | C22 H20 N4 O5 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)ccc1OS(c1ccc(C)cc1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.72 |
| logD: | 4.04 |
| logSw: | -5.28 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 257.87 |
| InChI Key: | RMALJZUGCRCVKH-UHFFFAOYSA-N |