4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl benzoate
Chemical Structure Depiction of
4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl benzoate
4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl benzoate
Compound characteristics
| Compound ID: | C726-0539 |
| Compound Name: | 4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl benzoate |
| Molecular Weight: | 475.53 |
| Molecular Formula: | C24 H21 N5 O4 S |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nnc(N3CCCC3)s2)=O)ccc1OC(c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.48 |
| logD: | 4.33 |
| logSw: | -5.46 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 184.48 |
| InChI Key: | OPEITGKBHRZPHB-UHFFFAOYSA-N |