1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid

C14H16N2O4S — CID 115543950

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C14H16N2O4S/c1-9-15-13-11(14(17)18)5-2-6-12(13)16(9)8-10-4-3-7-21(10,19)20/h2,5-6,10H,3-4,7-8H2,1H3,(H,17,18)
InChIKeySOTHDCGEPMLDQG-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.62
Rot. Bonds3

About 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid

1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115543950) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115543950
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C14H16N2O4S/c1-9-15-13-11(14(17)18)5-2-6-12(13)16(9)8-10-4-3-7-21(10,19)20/h2,5-6,10H,3-4,7-8H2,1H3,(H,17,18)
InChIKeySOTHDCGEPMLDQG-UHFFFAOYSA-N
XLogP1.62
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[(2-methylcyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 107420058
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543164
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543162
1-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 105419786
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
4-chloro-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-2-amine
CID 104837221
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid (CID 115543950) is 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2n1CC1CCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is SOTHDCGEPMLDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9-15-13-11(14(17)18)5-2-6-12(13)16(9)8-10-4-3-7-21(10,19)20/h2,5-6,10H,3-4,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid?
1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).