Basic information
- CAS
443876-35-5- Standard SMILES
CCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccc(OC)cc1- InChIKey
YLPIGZZUDFMXMS-UHFFFAOYSA-N- Molecular formula
- C28H25N3O4S
- Average molar mass
- 499.6 g/mol
- Monoisotopic mass
- 499.15657746
Names & identifiers
- Preferred name
- 2-[[4-[[3-Ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
- IUPAC
- 2-[[4-[[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
- English name
- 2-{[4-({3-ethyl-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}methyl)-2-methoxyphenoxy]methyl}benzonitrile
- Molecular formula
- C28H25N3O4S
- Molecular weight
- 499.58
Names & synonyms
2-{[4-({3-ethyl-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}methyl)-2-methoxyphenoxy]methyl}benzonitrile
Database identifiers
- CAS
443876-35-5- PubChem CID
- 4388718
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 860
Physicochemical properties
- Boiling point
- 677.207 · 677.207±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.22 · 1.220±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.657 · -2.657±0.20(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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