2-chloro-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methylbenzoate
Chemical Structure Depiction of
2-chloro-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methylbenzoate
2-chloro-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methylbenzoate
Compound characteristics
| Compound ID: | C356-0763 |
| Compound Name: | 2-chloro-4-(2-cyano-3-{[5-(ethylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methylbenzoate |
| Molecular Weight: | 547.01 |
| Molecular Formula: | C23 H19 Cl N4 O6 S2 |
| Smiles: | CCS(c1nnc(NC(C(=C/c2cc(c(c(c2)[Cl])OC(c2ccc(C)cc2)=O)OC)\C#N)=O)s1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.15 |
| logD: | 2.8 |
| logSw: | -6.44 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 237.5 |
| InChI Key: | YURABDLLBDIUTF-UHFFFAOYSA-N |