3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid

C13H11N3O2S — CID 82790317

IUPAC3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1ncsc1Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H11N3O2S/c1-8-12(19-7-15-8)5-16-6-14-10-3-2-9(13(17)18)4-11(10)16/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKeyIGXUAHLSMJSEPJ-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.55
Rot. Bonds3

About 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid

3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 82790317) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID82790317
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid
SMILESCc1ncsc1Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H11N3O2S/c1-8-12(19-7-15-8)5-16-6-14-10-3-2-9(13(17)18)4-11(10)16/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKeyIGXUAHLSMJSEPJ-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methyl-1,3-thiazol-5-yl)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

Related Compounds

3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(furan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82790758
3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18680874
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid (CID 82790317) is 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid is Cc1ncsc1Cn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is IGXUAHLSMJSEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-8-12(19-7-15-8)5-16-6-14-10-3-2-9(13(17)18)4-11(10)16/h2-4,6-7H,5H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid?
3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 273.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).