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

C14H13N3O2S — CID 115933345

IUPAC2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CCc1nccs1
InChIInChI=1S/C14H13N3O2S/c1-9-16-11-4-2-3-10(14(18)19)13(11)17(9)7-5-12-15-6-8-20-12/h2-4,6,8H,5,7H2,1H3,(H,18,19)
InChIKeyCTGZPXVEFGHBJS-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.74
Rot. Bonds4

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

2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid (PubChem CID 115933345) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
PubChem CID115933345
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CCc1nccs1
InChIInChI=1S/C14H13N3O2S/c1-9-16-11-4-2-3-10(14(18)19)13(11)17(9)7-5-12-15-6-8-20-12/h2-4,6,8H,5,7H2,1H3,(H,18,19)
InChIKeyCTGZPXVEFGHBJS-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933343
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
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
2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897309
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid (CID 115933345) is 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid is Cc1nc2cccc(C(=O)O)c2n1CCc1nccs1.
What is the InChIKey of 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
The InChIKey is CTGZPXVEFGHBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-16-11-4-2-3-10(14(18)19)13(11)17(9)7-5-12-15-6-8-20-12/h2-4,6,8H,5,7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid?
2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 2.74, 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-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).