2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid

C15H15N3O2S — CID 115933343

IUPAC2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
SMILESCc1csc(CCn2c(C)nc3cccc(C(=O)O)c32)n1
InChIInChI=1S/C15H15N3O2S/c1-9-8-21-13(16-9)6-7-18-10(2)17-12-5-3-4-11(14(12)18)15(19)20/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyCZHSATBYRAQNGM-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.05
Rot. Bonds4

About 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid

2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid (PubChem CID 115933343) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
PubChem CID115933343
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
SMILESCc1csc(CCn2c(C)nc3cccc(C(=O)O)c32)n1
InChIInChI=1S/C15H15N3O2S/c1-9-8-21-13(16-9)6-7-18-10(2)17-12-5-3-4-11(14(12)18)15(19)20/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyCZHSATBYRAQNGM-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933345
3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931651
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid (CID 115933343) is 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid is Cc1csc(CCn2c(C)nc3cccc(C(=O)O)c32)n1.
What is the InChIKey of 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
The InChIKey is CZHSATBYRAQNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-8-21-13(16-9)6-7-18-10(2)17-12-5-3-4-11(14(12)18)15(19)20/h3-5,8H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).