3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C13H14N2O5S — CID 115931525

IUPAC3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(C3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C13H14N2O5S/c16-12(17)9-2-1-3-10-11(9)15(13(18)14-10)8-4-6-21(19,20)7-5-8/h1-3,8H,4-7H2,(H,14,18)(H,16,17)
InChIKeyMSYMJKZJLWHXLB-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.78
Rot. Bonds2

About 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931525) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931525
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(C3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C13H14N2O5S/c16-12(17)9-2-1-3-10-11(9)15(13(18)14-10)8-4-6-21(19,20)7-5-8/h1-3,8H,4-7H2,(H,14,18)(H,16,17)
InChIKeyMSYMJKZJLWHXLB-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpiperidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931541
3-(3-methylcyclobutyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113467250
4-chloro-3-(1,1-dioxothiolan-3-yl)-1H-benzimidazol-2-one
CID 117208544
3-(2-bicyclo[2.2.1]heptanyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931688
3-(1,1-dioxothian-3-yl)-4-hydroxy-1H-benzimidazol-2-one
CID 117208714
3-(1-methyl-2,5-dioxopyrrolidin-3-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931712
4-bromo-3-cyclopropyl-1H-benzimidazol-2-one
CID 83843837
4-hydroxy-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 84796017
3-(1,1-dioxothian-4-yl)-6-hydroxy-1H-benzimidazol-2-one
CID 117207061
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione
CID 117260927
4-hydroxy-3-(1-methylpiperidin-3-yl)-1H-benzimidazol-2-one
CID 117208718
1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 104966720

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931525) is 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(=O)n(C3CCS(=O)(=O)CC3)c12.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is MSYMJKZJLWHXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c16-12(17)9-2-1-3-10-11(9)15(13(18)14-10)8-4-6-21(19,20)7-5-8/h1-3,8H,4-7H2,(H,14,18)(H,16,17).
What are the key properties of 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).