4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 4-chlorobenzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 4-chlorobenzoate
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 4-chlorobenzoate
Compound characteristics
| Compound ID: | C355-0131 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 4-chlorobenzoate |
| Molecular Weight: | 518.95 |
| Molecular Formula: | C21 H15 Cl N4 O6 S2 |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nc(ns2)S(C)(=O)=O)=O)ccc1OC(c1ccc(cc1)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 3.5 |
| logD: | 1.15 |
| logSw: | -3.68 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 245.96 |
| InChI Key: | LXMHLQKFWNKMMQ-UHFFFAOYSA-N |