4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C354-0773 |
| Compound Name: | 4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate |
| Molecular Weight: | 472.56 |
| Molecular Formula: | C20 H16 N4 O4 S3 |
| Smiles: | CCSc1nc(NC(C(=C/c2ccc(cc2)OS(c2ccccc2)(=O)=O)\C#N)=O)sn1 |
| Stereo: | ACHIRAL |
| logP: | 4.65 |
| logD: | 3.98 |
| logSw: | -5.2 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 254.19 |
| InChI Key: | KRDAKNLZYDVWBU-UHFFFAOYSA-N |