Basic information
- CAS
5649-00-3- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n2C1c1ccc2c(c1)OCO2- InChIKey
LTDNNEDBLGXEAU-UHFFFAOYSA-N- Molecular formula
- C27H26N2O5S
- Average molar mass
- 490.6 g/mol
- Monoisotopic mass
- 490.15624311
Names & identifiers
- Preferred name
- Ethyl 5-(2H-1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 5-(1,3-benzodioxol-5-yl)-2-(4-isopropylbenzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C27H26N2O5S
- Molecular weight
- 490.57
Names & synonyms
Oprea1_288973DTXSID60386291Ethyl 5-(2H-1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylateethyl 5-(1,3-benzodioxol-5-yl)-2-(4-isopropylbenzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate5H-Thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 5-(1,3-benzodioxol-5-yl)-2,3-dihydro-7-methyl-2-[[4-(1-methylethyl)phenyl]methylene]-3-oxo-, ethyl ester
Database identifiers
- CAS
5649-00-3- PubChem CID
- 2858005
- DTXSID
DTXSID60386291
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 949
Physicochemical properties
- Boiling point
- 609.9 · 609.9±65.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- -4.2 · -4.20±0.70(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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