4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl benzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl benzoate
4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl benzoate
Compound characteristics
| Compound ID: | C355-0307 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl benzoate |
| Molecular Weight: | 454.48 |
| Molecular Formula: | C20 H14 N4 O5 S2 |
| Smiles: | CS(c1nc(NC(C(=C/c2ccc(cc2)OC(c2ccccc2)=O)\C#N)=O)sn1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.84 |
| logD: | 0.49 |
| logSw: | -2.9 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 237.22 |
| InChI Key: | VMRMEJDOHVBFPR-UHFFFAOYSA-N |