4-(2-cyano-3-{[3-(isobutylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(isobutylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
4-(2-cyano-3-{[3-(isobutylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate
Compound characteristics
Compound ID: | C355-0967 |
Compound Name: | 4-(2-cyano-3-{[3-(isobutylsulfonyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl methanesulfonate |
Molecular Weight: | 514.6 |
Molecular Formula: | C19 H22 N4 O7 S3 |
Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)S(CC(C)C)(=O)=O)=O)ccc1OS(C)(=O)=O |
Stereo: | ACHIRAL |
logP: | 2.64 |
logD: | 0.29 |
logSw: | -3.97 |
Hydrogen bond acceptors count: | 15 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 283.07 |
InChI Key: | SCTGBNQXCMUWQD-UHFFFAOYSA-N |