2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid

C12H6F3N3O2S — CID 167903178

IUPAC2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ncc(C(F)(F)F)s3)[nH]c2c1
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)8-4-16-10(21-8)9-17-6-2-1-5(11(19)20)3-7(6)18-9/h1-4H,(H,17,18)(H,19,20)
InChIKeyBMSYYPQNLRNAFG-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.40
Rot. Bonds2

About 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid

2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 167903178) has the molecular formula C12H6F3N3O2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID167903178
Molecular FormulaC12H6F3N3O2S
Molecular Weight313.26 g/mol
Exact Mass313.01
IUPAC Name2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ncc(C(F)(F)F)s3)[nH]c2c1
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)8-4-16-10(21-8)9-17-6-2-1-5(11(19)20)3-7(6)18-9/h1-4H,(H,17,18)(H,19,20)
InChIKeyBMSYYPQNLRNAFG-UHFFFAOYSA-N
XLogP3.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-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-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid (CID 167903178) is 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ncc(C(F)(F)F)s3)[nH]c2c1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is BMSYYPQNLRNAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2S/c13-12(14,15)8-4-16-10(21-8)9-17-6-2-1-5(11(19)20)3-7(6)18-9/h1-4H,(H,17,18)(H,19,20).
What are the key properties of 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid?
2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 313.26 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167903178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).