4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C356-0523 |
| Compound Name: | 4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl 1-benzenesulfonate |
| Molecular Weight: | 504.56 |
| Molecular Formula: | C20 H16 N4 O6 S3 |
| Smiles: | CCS(c1nnc(NC(C(=C/c2ccc(cc2)OS(c2ccccc2)(=O)=O)\C#N)=O)s1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.36 |
| logD: | 1.01 |
| logSw: | -4.16 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 287.21 |
| InChI Key: | XBOBIAHZNIVAPN-UHFFFAOYSA-N |