6-acetyl-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
Basic information
- CAS
312505-18-3- Standard SMILES
COc1ccc(C2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(-c5ccc(Cl)c(Cl)c5)o4)c(=O)n32)cc1- InChIKey
KTWDOJQSKGLYHX-UHFFFAOYSA-N- Molecular formula
- C27H20Cl2N2O4S
- Average molar mass
- 539.4 g/mol
Names & identifiers
- Preferred name
- 6-acetyl-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
- IUPAC
- 6-acetyl-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
- English name
- 6-acetyl-2-{[5-(3,4-dichlorophenyl)-2-furyl]methylene}-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one
- Molecular formula
- C27H20Cl2N2O4S
- Molecular weight
- 539.43
Names & synonyms
6-acetyl-2-{[5-(3,4-dichlorophenyl)-2-furyl]methylene}-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one
Database identifiers
- CAS
312505-18-3
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 990
Physicochemical properties
- Boiling point
- 688.561 · 688.561±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.428 · 1.428±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.437 · -4.437±0.70(predicted)
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