4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C355-0046 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 1-benzenesulfonate |
| Molecular Weight: | 534.59 |
| Molecular Formula: | C21 H18 N4 O7 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)S(C)(=O)=O)=O)ccc1OS(c1ccccc1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.44 |
| logD: | 0.09 |
| logSw: | -3.86 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 285.19 |
| InChI Key: | JZBWVGNZLIUUJS-UHFFFAOYSA-N |