ethyl 5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Basic information
- CAS
333345-04-3- Standard SMILES
C=CCN1C(=O)C(=c2sc3n(c2=O)C(c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21- InChIKey
WZVNNGJLVCCUSB-UHFFFAOYSA-N- Molecular formula
- C31H31N3O4S
- Average molar mass
- 541.7 g/mol
- Monoisotopic mass
- 541.20352765
Names & identifiers
- Preferred name
- ethyl 5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- IUPAC
- ethyl 5-(4-tert-butylphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- English name
- ethyl 2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
- Molecular formula
- C31H31N3O4S
- Molecular weight
- 541.66
Names & synonyms
Oprea1_666159Oprea1_796194ethyl 2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-5-(4-tert-butylphenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Database identifiers
- CAS
333345-04-3- PubChem CID
- 4136008
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,150
Physicochemical properties
- Boiling point
- 618.394 · 618.394±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.267 · 1.267±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.255 · -2.255±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…