2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl benzoate
Chemical Structure Depiction of
2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl benzoate
2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl benzoate
Compound characteristics
| Compound ID: | C356-0345 |
| Compound Name: | 2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl benzoate |
| Molecular Weight: | 518.95 |
| Molecular Formula: | C21 H15 Cl N4 O6 S2 |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nnc(s2)S(C)(=O)=O)=O)cc(c1OC(c1ccccc1)=O)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 3.97 |
| logD: | 1.62 |
| logSw: | -5.05 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 247.28 |
| InChI Key: | BGBMCVIMQGFFCI-UHFFFAOYSA-N |