HuagongsheHuagongshe Chemistry Print Report · For research reference only
[4-[[[2-(1,3-Benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
4-{2-[(1,3-benzoxazol-2-ylsulfanyl)acetyl]carbohydrazonoyl}-2-methoxyphenyl 3-fluorobenzoate · Benzoic acid, 3-fluoro-, 4-[[2-[2-(2-benzoxazolylthio)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl ester
![[4-[[[2-(1,3-Benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate molecular structure](/img/chemical/178819879.png)
Identifiers & Physical Properties
| CAS No. | 494757-05-0 |
|---|---|
| Molecular formula | C24H18FN3O5S |
| Average molar mass | 479.5 g/mol |
| SMILES | COc1cc(C=NNC(=O)CSc2nc3ccccc3o2)ccc1OC(=O)c1cccc(F)c1 |
| InChIKey | PVUQVEPJWMXCJM-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 5.1 |
|---|---|
| Topological polar surface area | 128 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 9 |
| Rotatable bonds | 9 |
| Heavy atoms | 34 |
| Formal charge | 0 |
| Complexity | 729 |
| Density | 1.37±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 11.47±0.46(Predicted) |