4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methylbenzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methylbenzoate
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methylbenzoate
Compound characteristics
| Compound ID: | C355-0335 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 4-methylbenzoate |
| Molecular Weight: | 512.56 |
| Molecular Formula: | C23 H20 N4 O6 S2 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)S(C)(=O)=O)=O)ccc1OC(c1ccc(C)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.48 |
| logD: | 1.12 |
| logSw: | -3.71 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 239.12 |
| InChI Key: | PRQCJGDTEARNMZ-UHFFFAOYSA-N |