4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 2-nitro-1-benzenesulfonate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 2-nitro-1-benzenesulfonate
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 2-nitro-1-benzenesulfonate
Compound characteristics
| Compound ID: | C354-0071 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)-2-ethoxyphenyl 2-nitro-1-benzenesulfonate |
| Molecular Weight: | 547.59 |
| Molecular Formula: | C21 H17 N5 O7 S3 |
| Smiles: | CCOc1cc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)ccc1OS(c1ccccc1[N+]([O-])=O)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.81 |
| logD: | 3.14 |
| logSw: | -4.92 |
| Hydrogen bond acceptors count: | 16 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 325.67 |
| InChI Key: | MPZNVJLYENMSDJ-UHFFFAOYSA-N |