ethyl 2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Basic information
- CAS
508188-26-9- Standard SMILES
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(Cl)ccc3OCc3ccc(C#N)cc3)c(=O)n2C1c1ccc(OC)c(OC)c1- InChIKey
XXDMQVPRWDJINV-UHFFFAOYSA-N- Molecular formula
- C38H30ClN3O6S
- Average molar mass
- 692.2 g/mol
Names & identifiers
- Preferred name
- ethyl 2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-{5-chloro-2-[(4-cyanobenzyl)oxy]benzylidene}-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C38H30ClN3O6S
- Molecular weight
- 692.18
Names & synonyms
ethyl 2-{5-chloro-2-[(4-cyanobenzyl)oxy]benzylidene}-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
508188-26-9
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,350
Physicochemical properties
- Boiling point
- 830.189 · 830.189±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.317 · 1.317±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.897 · -4.897±0.70(predicted)
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Compound notes
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