2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 3-methoxybenzoate
Chemical Structure Depiction of
2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 3-methoxybenzoate
2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 3-methoxybenzoate
Compound characteristics
| Compound ID: | C356-0348 |
| Compound Name: | 2-chloro-4-(2-cyano-3-{[5-(methylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 3-methoxybenzoate |
| Molecular Weight: | 548.98 |
| Molecular Formula: | C22 H17 Cl N4 O7 S2 |
| Smiles: | COc1cccc(c1)C(=O)Oc1c(cc(/C=C(/C#N)C(Nc2nnc(s2)S(C)(=O)=O)=O)cc1[Cl])OC |
| Stereo: | ACHIRAL |
| logP: | 4.02 |
| logD: | 1.66 |
| logSw: | -4.97 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 267.88 |
| InChI Key: | IHSRRHXLRXNBCD-UHFFFAOYSA-N |