4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl benzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl benzoate
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl benzoate
Compound characteristics
| Compound ID: | C355-0333 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl benzoate |
| Molecular Weight: | 498.53 |
| Molecular Formula: | C22 H18 N4 O6 S2 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)S(C)(=O)=O)=O)ccc1OC(c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 2.95 |
| logD: | 0.6 |
| logSw: | -3.06 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 238.46 |
| InChI Key: | JNUQJDPFIMSCRE-UHFFFAOYSA-N |