Basic information
- CAS
333770-47-1- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2C1c1ccc(OC)c(OC)c1- InChIKey
NAZDCVIGBXHNIV-UHFFFAOYSA-N- Molecular formula
- C31H30BrN3O5S
- Average molar mass
- 636.6 g/mol
Names & identifiers
- Preferred name
- ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-{[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C31H30BrN3O5S
- Molecular weight
- 636.56
Names & synonyms
Oprea1_547273AKOS030660664UPCMLD0ENAT0507-6281:001ethyl 2-{[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
333770-47-1
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Boiling point
- 709.021 · 709.021±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.413 · 1.413±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.553 · -4.553±0.70(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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