2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid

C13H14N2O4S — CID 117131698

IUPAC2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2nc(C3CCCS(=O)(=O)C3)cn12
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-4-1-5-12-14-10(7-15(11)12)9-3-2-6-20(18,19)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,17)
InChIKeyJBRIFLGZAODINQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.32
Rot. Bonds2

About 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid

2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid (PubChem CID 117131698) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
PubChem CID117131698
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2nc(C3CCCS(=O)(=O)C3)cn12
InChIInChI=1S/C13H14N2O4S/c16-13(17)11-4-1-5-12-14-10(7-15(11)12)9-3-2-6-20(18,19)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,17)
InChIKeyJBRIFLGZAODINQ-UHFFFAOYSA-N
XLogP1.32
TPSA88.74 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 ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid (CID 117131698) is 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid is O=C(O)c1cccc2nc(C3CCCS(=O)(=O)C3)cn12.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid?
The InChIKey is JBRIFLGZAODINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)11-4-1-5-12-14-10(7-15(11)12)9-3-2-6-20(18,19)8-9/h1,4-5,7,9H,2-3,6,8H2,(H,16,17).
What are the key properties of 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid?
2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117131698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).