2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-ethoxyphenyl methanesulfonate
Chemical Structure Depiction of
2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-ethoxyphenyl methanesulfonate
2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-ethoxyphenyl methanesulfonate
Compound characteristics
| Compound ID: | C356-1260 |
| Compound Name: | 2-chloro-4-(2-cyano-3-{[5-(isobutylsulfonyl)-1,3,4-thiadiazol-2-yl]amino}-3-oxo-1-propenyl)-6-ethoxyphenyl methanesulfonate |
| Molecular Weight: | 549.04 |
| Molecular Formula: | C19 H21 Cl N4 O7 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nnc(s2)S(CC(C)C)(=O)=O)=O)cc(c1OS(C)(=O)=O)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 3.82 |
| logD: | 1.46 |
| logSw: | -4.61 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 285.88 |
| InChI Key: | SARWXZXYRSZKIC-UHFFFAOYSA-N |