3-(3,4-Dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acrylonitrile
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Basic information
- CAS
476671-88-2- Standard SMILES
COc1ccc(C=C(C#N)c2nc(-c3ccc(F)cc3)cs2)cc1OC- InChIKey
NBQKXLZTSGVGBX-UHFFFAOYSA-N- Molecular formula
- C20H15FN2O2S
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.08382706
Names & identifiers
- Preferred name
- 3-(3,4-Dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acrylonitrile
- IUPAC
- 3-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
- English name
- 3-(3,4-Dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acrylonitrile
- Molecular formula
- C20H15FN2O2S
- Molecular weight
- 366.41
Names & synonyms
3-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile3-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acrylonitrileC20H15FN2O2SBionet1_002869AKOS0302454193-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)thiazol-2-yl]prop-2-enenitrile(E)-3-(3,4-dimethoxyphenyl)-2-(4-(4-fluorophenyl)thiazol-2-yl)acrylonitrile2-Thiazoleacetonitrile, α-[(3,4-dimethoxyphenyl)methylene]-4-(4-fluorophenyl)-
Database identifiers
- CAS
476671-88-2- PubChem CID
- 3410121
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Boiling point
- 548.544 · 548.544±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.441 · -0.441±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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