4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)phenyl 3-methylbenzoate
Chemical Structure Depiction of
4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)phenyl 3-methylbenzoate
4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)phenyl 3-methylbenzoate
Compound characteristics
| Compound ID: | C726-0525 |
| Compound Name: | 4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)phenyl 3-methylbenzoate |
| Molecular Weight: | 459.53 |
| Molecular Formula: | C24 H21 N5 O3 S |
| Smiles: | Cc1cccc(c1)C(=O)Oc1ccc(/C=C(/C#N)C(Nc2nnc(N3CCCC3)s2)=O)cc1 |
| Stereo: | ACHIRAL |
| logP: | 4.88 |
| logD: | 4.72 |
| logSw: | -6.28 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 173.33 |
| InChI Key: | JVDNLVUUPUKKBQ-UHFFFAOYSA-N |