4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl 4-fluorobenzoate
Chemical Structure Depiction of
4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl 4-fluorobenzoate
4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl 4-fluorobenzoate
Compound characteristics
| Compound ID: | C726-0201 |
| Compound Name: | 4-(2-cyano-3-oxo-3-{[5-(1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]amino}-1-propenyl)-2-methoxyphenyl 4-fluorobenzoate |
| Molecular Weight: | 493.52 |
| Molecular Formula: | C24 H20 F N5 O4 S |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nnc(N3CCCC3)s2)=O)ccc1OC(c1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 4.62 |
| logD: | 4.46 |
| logSw: | -5.71 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 185.68 |
| InChI Key: | MNBWPMKXCRGLHG-UHFFFAOYSA-N |