4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium

C17H12F4NO2S2+ — CID 162541890

IUPAC4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium
SMILESCS(=O)(=O)c1ccc(-[s+]2cc(-c3ccc(F)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H12F4NO2S2/c1-26(23,24)14-8-6-13(7-9-14)25-10-15(22-16(25)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3/q+1
InChIKeyWZGSPYXLUSGFKI-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.05
Rot. Bonds3

About 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium

4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium (PubChem CID 162541890) has the molecular formula C17H12F4NO2S2+ and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium
PubChem CID162541890
Molecular FormulaC17H12F4NO2S2+
Molecular Weight402.41 g/mol
Exact Mass402.02
IUPAC Name4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium
SMILESCS(=O)(=O)c1ccc(-[s+]2cc(-c3ccc(F)cc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C17H12F4NO2S2/c1-26(23,24)14-8-6-13(7-9-14)25-10-15(22-16(25)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3/q+1
InChIKeyWZGSPYXLUSGFKI-UHFFFAOYSA-N
XLogP5.05
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 10157862
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidine
CID 68627815
4-fluoro-N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 8523305
5-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)imidazole
CID 18463709
1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370408
5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine
CID 173098337
2-[2-(4-fluorophenyl)ethyl]-6-(4-methylsulfonylphenyl)pyrazine
CID 167640304
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)-1H-imidazole
CID 67695801
4-(3,4-difluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
CID 18463646
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139788743
2-[(4-fluorophenyl)methoxy]-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine
CID 69159158
5-(4-fluorophenyl)-2-methylsulfonyl-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54150112

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium (CID 162541890) is 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium is CS(=O)(=O)c1ccc(-[s+]2cc(-c3ccc(F)cc3)nc2C(F)(F)F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium?
The InChIKey is WZGSPYXLUSGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4NO2S2/c1-26(23,24)14-8-6-13(7-9-14)25-10-15(22-16(25)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3/q+1.
What are the key properties of 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium?
4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium has a molecular weight of 402.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazol-1-ium is sourced from PubChem (CID 162541890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).