4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate
4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate
Compound characteristics
| Compound ID: | C354-0776 |
| Compound Name: | 4-(2-cyano-3-{[3-(ethylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-methoxyphenyl 1-benzenesulfonate |
| Molecular Weight: | 502.59 |
| Molecular Formula: | C21 H18 N4 O5 S3 |
| Smiles: | CCSc1nc(NC(C(=C/c2ccc(c(c2)OC)OS(c2ccccc2)(=O)=O)\C#N)=O)sn1 |
| Stereo: | ACHIRAL |
| logP: | 4.36 |
| logD: | 3.69 |
| logSw: | -4.87 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 259 |
| InChI Key: | BHIDXQIBTITGJF-UHFFFAOYSA-N |