propan-2-yl 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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Basic information
- CAS
496935-96-7- Standard SMILES
COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCc1ccc2c(c1)OCO2- InChIKey
ZAISWAXQRBIONS-UHFFFAOYSA-N- Molecular formula
- C33H29ClN2O7S
- Average molar mass
- 633.1 g/mol
- Monoisotopic mass
- 632.1384001
Names & identifiers
- Preferred name
- propan-2-yl 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- propan-2-yl 2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- isopropyl 2-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxybenzylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C33H29ClN2O7S
- Molecular weight
- 633.11
Names & synonyms
isopropyl 2-[4-(1,3-benzodioxol-5-ylmethoxy)-3-methoxybenzylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
496935-96-7- PubChem CID
- 4402341
Properties
Computed structural propertiesFilling in
- XLogP
- 6.8
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,180
Physicochemical properties
- Boiling point
- 741.878 · 741.878±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.393 · 1.393±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -4.382 · -4.382±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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