4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate
Compound characteristics
| Compound ID: | C146-0675 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methylbenzoate |
| Molecular Weight: | 436.51 |
| Molecular Formula: | C21 H16 N4 O3 S2 |
| Smiles: | Cc1cccc(c1)C(=O)Oc1ccc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)cc1 |
| Stereo: | ACHIRAL |
| logP: | 4.86 |
| logD: | 4.19 |
| logSw: | -6.09 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 204.46 |
| InChI Key: | XVCZIBJGZCSAAD-UHFFFAOYSA-N |