Basic information
- CAS
324072-31-3- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1cccs1- InChIKey
MVJDKTZOCSYZEY-UHFFFAOYSA-N- Molecular formula
- C21H17N3O5S2
- Average molar mass
- 455.5 g/mol
- Monoisotopic mass
- 455.060963
Names & identifiers
- Preferred name
- ethyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-{4-nitrobenzylidene}-7-methyl-3-oxo-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C21H17N3O5S2
- Molecular weight
- 455.51
Names & synonyms
Oprea1_040209Oprea1_826123ethyl 2-{4-nitrobenzylidene}-7-methyl-3-oxo-5-(2-thienyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylateETHYL (2E)-7-METHYL-2-(4-NITROBENZYLIDENE)-3-OXO-5-(2-THIENYL)-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLATE
Database identifiers
- CAS
324072-31-3- PubChem CID
- 3118390
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 871
Physicochemical properties
- Boiling point
- 598.118 · 598.118±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.491 · 1.491±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.732 · -4.732±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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