3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid

C13H14N2O4S — CID 115933261

IUPAC3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C13H14N2O4S/c16-13(17)10-2-1-3-11-12(10)15(8-14-11)6-9-4-5-20(18,19)7-9/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyWULHPIHWUPBCOG-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.17
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid

3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115933261) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115933261
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C13H14N2O4S/c16-13(17)10-2-1-3-11-12(10)15(8-14-11)6-9-4-5-20(18,19)7-9/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyWULHPIHWUPBCOG-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 107297656
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[(1-ethylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101518
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114400968
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933018
3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 112577400
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid (CID 115933261) is 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(CC3CCS(=O)(=O)C3)c12.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is WULHPIHWUPBCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)10-2-1-3-11-12(10)15(8-14-11)6-9-4-5-20(18,19)7-9/h1-3,8-9H,4-7H2,(H,16,17).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid?
3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).