4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl benzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl benzoate
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl benzoate
Compound characteristics
| Compound ID: | C277-4708 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl benzoate |
| Molecular Weight: | 452.51 |
| Molecular Formula: | C21 H16 N4 O4 S2 |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)ccc1OC(c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.47 |
| logD: | 3.8 |
| logSw: | -5.18 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 215.6 |
| InChI Key: | WUPPRSRIQKFMSV-UHFFFAOYSA-N |