4-{3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl 4-fluorobenzoate
Chemical Structure Depiction of
4-{3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl 4-fluorobenzoate
4-{3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl 4-fluorobenzoate
Compound characteristics
| Compound ID: | 4272-0271 |
| Compound Name: | 4-{3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl 4-fluorobenzoate |
| Molecular Weight: | 514.53 |
| Molecular Formula: | C27 H19 F N4 O4 S |
| Smiles: | COc1cc(/C=C(/C#N)C(Nc2nnc(Cc3ccccc3)s2)=O)ccc1OC(c1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 5.35 |
| logD: | 4.05 |
| logSw: | -6.43 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 181.45 |
| InChI Key: | KIOVKGUIUIKAFP-UHFFFAOYSA-N |