2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid

C14H13N3O3 — CID 115543951

IUPAC2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1Cc1ccon1
InChIInChI=1S/C14H13N3O3/c1-2-12-15-13-10(14(18)19)4-3-5-11(13)17(12)8-9-6-7-20-16-9/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyAGPPJQGVKNZGRU-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.33
Rot. Bonds4

About 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid

2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 115543951) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID115543951
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1Cc1ccon1
InChIInChI=1S/C14H13N3O3/c1-2-12-15-13-10(14(18)19)4-3-5-11(13)17(12)8-9-6-7-20-16-9/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyAGPPJQGVKNZGRU-UHFFFAOYSA-N
XLogP2.33
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 113332333
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
2-ethyl-1-(2-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543008
1-(2-cyclopropylethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115543805
2-ethyl-1-[3-(2-hydroxyethoxy)propyl]benzimidazole-4-carboxylic acid
CID 106304934
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543398
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 106407505
1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid
CID 82067236
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid (CID 115543951) is 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid is CCc1nc2c(C(=O)O)cccc2n1Cc1ccon1.
What is the InChIKey of 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is AGPPJQGVKNZGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-12-15-13-10(14(18)19)4-3-5-11(13)17(12)8-9-6-7-20-16-9/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid?
2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).