4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate
4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate
Compound characteristics
Compound ID: | C354-1479 |
Compound Name: | 4-(2-cyano-3-{[3-(isobutylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate |
Molecular Weight: | 468.57 |
Molecular Formula: | C18 H20 N4 O5 S3 |
Smiles: | CC(C)CSc1nc(NC(C(=C/c2ccc(c(c2)OC)OS(C)(=O)=O)\C#N)=O)sn1 |
Stereo: | ACHIRAL |
logP: | 3.72 |
logD: | 3.05 |
logSw: | -4.88 |
Hydrogen bond acceptors count: | 12 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 265.41 |
InChI Key: | YIJYBENRFQUXNA-UHFFFAOYSA-N |