1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid

C13H14N2O4S — CID 63924349

IUPAC1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O4S/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)10-2-1-5-20(18,19)7-10/h3-4,6,8,10H,1-2,5,7H2,(H,16,17)
InChIKeyVUUQSKOFMOZBSO-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.48
Rot. Bonds2

About 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid

1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 63924349) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
PubChem CID63924349
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O4S/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)10-2-1-5-20(18,19)7-10/h3-4,6,8,10H,1-2,5,7H2,(H,16,17)
InChIKeyVUUQSKOFMOZBSO-UHFFFAOYSA-N
XLogP1.48
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothian-3-yl)benzotriazole-5-carboxylic acid
CID 63922366
cyclopropyl-(1-cyclopropylbenzimidazol-5-yl)methanone
CID 82494686
3-(1-cyclopentylpiperidin-4-yl)benzimidazole-5-carboxylic acid
CID 68611173
1-[2-(hydroxymethyl)cyclohexyl]benzimidazole-5-carboxylic acid
CID 106364026
1-(2,4-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 63998776
1-(3-cyclopentylpropyl)benzimidazole-5-carboxylic acid
CID 106003508
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82791330
1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine
CID 172868617
4-bromo-1-(1,1-dioxothian-3-yl)pyrrole-2-carboxylic acid
CID 114605504
3-(3-methoxycyclopentyl)benzimidazole-5-carboxylic acid
CID 114118188
3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 82790331
N-benzyl-1-cyclopentyl-N-methylbenzimidazole-5-carboxamide
CID 3658169

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid (CID 63924349) is 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)ncn2C1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is VUUQSKOFMOZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)10-2-1-5-20(18,19)7-10/h3-4,6,8,10H,1-2,5,7H2,(H,16,17).
What are the key properties of 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid?
1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 63924349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).