ethyl 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Basic information
- CAS
313068-36-9- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(O)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1- InChIKey
JIVVEGWYGMISBZ-UHFFFAOYSA-N- Molecular formula
- C25H23BrN2O6S
- Average molar mass
- 559.4 g/mol
Names & identifiers
- Preferred name
- ethyl 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-(3-bromo-4-hydroxy-5-methoxybenzylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C25H23BrN2O6S
- Molecular weight
- 559.43
Names & synonyms
ChemDiv1_001407Oprea1_214529ethyl 2-(3-bromo-4-hydroxy-5-methoxybenzylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
313068-36-9
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 929
Physicochemical properties
- Boiling point
- 643.617 · 643.617±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.508 · 1.508±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.668 · 7.668±0.40(predicted)
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