2-bromo-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl benzoate
Chemical Structure Depiction of
2-bromo-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl benzoate
2-bromo-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl benzoate
Compound characteristics
| Compound ID: | C356-0780 |
| Compound Name: | 2-bromo-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)phenyl benzoate |
| Molecular Weight: | 547.4 |
| Molecular Formula: | C21 H15 Br N4 O5 S2 |
| Smiles: | CCS(c1nnc(NC(C(=C/c2ccc(c(c2)[Br])OC(c2ccccc2)=O)\C#N)=O)s1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.07 |
| logD: | 1.72 |
| logSw: | -4.98 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 227.68 |
| InChI Key: | RNFJCJFDHLQTTP-UHFFFAOYSA-N |