1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid

C15H16N4O2S — CID 2999671

IUPAC1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H16N4O2S/c1-3-19-12-5-4-10(14(20)21)8-11(12)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyVMIMHZMKOSBELS-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.78
Rot. Bonds5

About 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid (PubChem CID 2999671) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
PubChem CID2999671
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H16N4O2S/c1-3-19-12-5-4-10(14(20)21)8-11(12)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyVMIMHZMKOSBELS-UHFFFAOYSA-N
XLogP2.78
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
1-Methyl-1H-benzimidazole-5-carboxylic acid
CID 4913063
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
1-Phenyl-1H-benzoimidazole-5-carboxylic acid
CID 5328468
1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2104765
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
4-{2,5-dimethyl-3-[(Z)-(3-oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]-1H-pyrrol-1-yl}benzoic acid
CID 1494150
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
1-Cyclopentyl-1,3-benzodiazole-5-carboxylic acid
CID 4162626
2-Imidazol-1-ylmethyl-1,3-dimethyl-1H-indole-5-carboxylic acid
CID 13663102
(E)-3-[2-n-Butyl-1-{4-carboxyphenyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid
CID 14952944

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid (CID 2999671) is 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid is CCn1c(CSc2nccn2C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
The InChIKey is VMIMHZMKOSBELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-19-12-5-4-10(14(20)21)8-11(12)17-13(19)9-22-15-16-6-7-18(15)2/h4-8H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid has a molecular weight of 316.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).