2-chloro-4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methyl-1-benzenesulfonate
Chemical Structure Depiction of
2-chloro-4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methyl-1-benzenesulfonate
2-chloro-4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methyl-1-benzenesulfonate
Compound characteristics
| Compound ID: | C354-0177 |
| Compound Name: | 2-chloro-4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-6-methoxyphenyl 4-methyl-1-benzenesulfonate |
| Molecular Weight: | 537.03 |
| Molecular Formula: | C21 H17 Cl N4 O5 S3 |
| Smiles: | Cc1ccc(cc1)S(=O)(=O)Oc1c(cc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)cc1[Cl])OC |
| Stereo: | ACHIRAL |
| logP: | 5.5 |
| logD: | 4.83 |
| logSw: | -6.55 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 254.78 |
| InChI Key: | PDJDKQKLIUKHGO-UHFFFAOYSA-N |