2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C23H18F3N3O2S — CID 25165475

IUPAC2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyZXLCWBVSUWKBBU-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.27
Rot. Bonds6

About 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25165475) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25165475
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyZXLCWBVSUWKBBU-UHFFFAOYSA-N
XLogP6.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25165475) is 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is CSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is ZXLCWBVSUWKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 457.48 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25165475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).