Basic information
- CAS
337918-24-8- Standard SMILES
Cc1ccc(-c2csc(=Nc3cccc(C(F)(F)F)c3)n2CCCO)cc1C- InChIKey
LSJDVJNYVIVQNT-UHFFFAOYSA-N- Molecular formula
- C21H21F3N2OS
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.13266896
Names & identifiers
- Preferred name
- 3-[(2Z)-4-(3,4-dimethylphenyl)-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazol-3(2H)-yl]propan-1-ol
- IUPAC
- 3-[4-(3,4-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]propan-1-ol
- English name
- 3-(4-(3,4-dimethylphenyl)-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazol-3(2H)-yl)-1-propanol
- Molecular formula
- C21H21F3N2OS
- Molecular weight
- 406.47
Names & synonyms
STK759908AKOS001739896EU-0052058AG-205/117680833-(4-(3,4-dimethylphenyl)-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazol-3(2H)-yl)-1-propanol3-[(2Z)-4-(3,4-dimethylphenyl)-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazol-3(2H)-yl]propan-1-ol3-[4-(3,4-dimethylphenyl)-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazol-3(2H)-yl]propan-1-ol--hydrogen bromide (1/1)
Database identifiers
- CAS
337918-24-8- PubChem CID
- 5166857
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 593
Physicochemical properties
- Boiling point
- 539.156 · 539.156±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.252 · 1.252±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.758 · 14.758±0.10(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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