4-(2-cyano-3-{[3-(isopropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(isopropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate
4-(2-cyano-3-{[3-(isopropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate
Compound characteristics
| Compound ID: | C277-0031 |
| Compound Name: | 4-(2-cyano-3-{[3-(isopropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl methanesulfonate |
| Molecular Weight: | 454.54 |
| Molecular Formula: | C17 H18 N4 O5 S3 |
| Smiles: | CC(C)Sc1nc(NC(C(=C/c2ccc(c(c2)OC)OS(C)(=O)=O)\C#N)=O)sn1 |
| Stereo: | ACHIRAL |
| logP: | 3.33 |
| logD: | 2.66 |
| logSw: | -4.15 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 257.78 |
| InChI Key: | XFNDTVZVMHWLGH-UHFFFAOYSA-N |