Basic information
- CAS
491584-72-6- Standard SMILES
CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1cccs1- InChIKey
IIUGSJBLESRPIP-UHFFFAOYSA-N- Molecular formula
- C26H19N3O6S2
- Average molar mass
- 533.6 g/mol
- Monoisotopic mass
- 533.07152768
Names & identifiers
- Preferred name
- ethyl 2-[(2-hydroxy-3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-[(2-hydroxy-3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-{2-hydroxy-3-nitrobenzylidene}-3-oxo-7-phenyl-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C26H19N3O6S2
- Molecular weight
- 533.58
Names & synonyms
Oprea1_843034ethyl 2-{2-hydroxy-3-nitrobenzylidene}-3-oxo-7-phenyl-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
491584-72-6- PubChem CID
- 4155758
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,030
Physicochemical properties
- Boiling point
- 695.835 · 695.835±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.502 · 1.502±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.654 · 5.654±0.26(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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