ethyl 2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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Basic information
- CAS
331639-75-9- Standard SMILES
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OCc4ccccc4)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1- InChIKey
ZNENVFOCSWBXAM-UHFFFAOYSA-N- Molecular formula
- C32H29IN2O6S
- Average molar mass
- 696.6 g/mol
- Monoisotopic mass
- 696.07911
Names & identifiers
- Preferred name
- ethyl 2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-[4-(benzyloxy)-3-iodo-5-methoxybenzylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C32H29IN2O6S
- Molecular weight
- 696.55
Names & synonyms
ethyl 2-[4-(benzyloxy)-3-iodo-5-methoxybenzylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
331639-75-9- PubChem CID
- 3117851
Properties
Computed structural propertiesFilling in
- XLogP
- 6.5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 760.779 · 760.779±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.486 · 1.486±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.252 · -4.252±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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