4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methoxybenzoate
Chemical Structure Depiction of
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methoxybenzoate
4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methoxybenzoate
Compound characteristics
| Compound ID: | C277-4697 |
| Compound Name: | 4-(2-cyano-3-{[3-(methylsulfanyl)-1,2,4-thiadiazol-5-yl]amino}-3-oxo-1-propenyl)phenyl 3-methoxybenzoate |
| Molecular Weight: | 452.51 |
| Molecular Formula: | C21 H16 N4 O4 S2 |
| Smiles: | COc1cccc(c1)C(=O)Oc1ccc(/C=C(/C#N)C(Nc2nc(ns2)SC)=O)cc1 |
| Stereo: | ACHIRAL |
| logP: | 4.56 |
| logD: | 3.88 |
| logSw: | -5.97 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 227.19 |
| InChI Key: | HAXQLJVEGHGIQH-UHFFFAOYSA-N |