3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid

C13H14N2O5S — CID 82769675

IUPAC3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCC1(n2c(=O)[nH]c3ccc(C(=O)O)cc32)CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O5S/c1-13(4-5-21(19,20)7-13)15-10-6-8(11(16)17)2-3-9(10)14-12(15)18/h2-3,6H,4-5,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyZCPWAYOIIUEFKY-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.56
Rot. Bonds2

About 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid

3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82769675) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82769675
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCC1(n2c(=O)[nH]c3ccc(C(=O)O)cc32)CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O5S/c1-13(4-5-21(19,20)7-13)15-10-6-8(11(16)17)2-3-9(10)14-12(15)18/h2-3,6H,4-5,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyZCPWAYOIIUEFKY-UHFFFAOYSA-N
XLogP0.56
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82769675) is 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid is CC1(n2c(=O)[nH]c3ccc(C(=O)O)cc32)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is ZCPWAYOIIUEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-13(4-5-21(19,20)7-13)15-10-6-8(11(16)17)2-3-9(10)14-12(15)18/h2-3,6H,4-5,7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxothiolan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).