CID 4989907
Basic information
- CAS
491584-89-5- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccc(OC)cc1OC- InChIKey
NXYWNTLNDQUJIS-UHFFFAOYSA-N- Molecular formula
- C25H23N3O8S
- Average molar mass
- 525.5 g/mol
- Monoisotopic mass
- 525.12058587
Names & identifiers
- Preferred name
- CID 4989907
- IUPAC
- ethyl 5-(2,4-dimethoxyphenyl)-2-[(2-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 5-(2,4-dimethoxyphenyl)-2-{2-hydroxy-3-nitrobenzylidene}-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C25H23N3O8S
- Molecular weight
- 525.53
Names & synonyms
HMS2815D15ethyl 5-(2,4-dimethoxyphenyl)-2-{2-hydroxy-3-nitrobenzylidene}-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
491584-89-5- PubChem CID
- 4989907
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 655.951 · 655.951±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.445 · 1.445±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.654 · 5.654±0.26(predicted)
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Compound notes
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