ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Basic information
- CAS
309719-16-2- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)n2C1c1ccccc1Cl- InChIKey
ALXZBRSOICMMOM-UHFFFAOYSA-N- Molecular formula
- C27H19Cl2N3O6S
- Average molar mass
- 584.4 g/mol
- Monoisotopic mass
- 583.0371619
Names & identifiers
- Preferred name
- ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-[(5-{2-chloro-5-nitrophenyl}-2-furyl)methylene]-5-(2-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C27H19Cl2N3O6S
- Molecular weight
- 584.43
Names & synonyms
Oprea1_063191Oprea1_114511ethyl 2-[(5-{2-chloro-5-nitrophenyl}-2-furyl)methylene]-5-(2-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
309719-16-2- PubChem CID
- 3116782
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Boiling point
- 686.928 · 686.928±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.523 · 1.523±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.852 · -4.852±0.70(predicted)
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Compound notes
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