HuagongsheHuagongshe Chemistry Print Report · For research reference only
ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(3-phenyl-1H-pyrazol-4-yl)methylene]-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
![ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate molecular structure](/img/chemical/178819890.png)
Identifiers & Physical Properties
| CAS No. | 492427-63-1 |
|---|---|
| Molecular formula | C28H27N5O3S |
| Average molar mass | 513.6 g/mol |
| SMILES | CCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]nc3-c3ccccc3)c(=O)n2C1c1ccc(N(C)C)cc1 |
| InChIKey | XHODQZAVTFUELM-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 4.5 |
|---|---|
| Topological polar surface area | 116 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 7 |
| Heavy atoms | 37 |
| Formal charge | 0 |
| Complexity | 978 |
| Boiling point | 728.075±70.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.324±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 11.381±0.10(predicted) |