2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid

C13H18N2O4S — CID 117154691

About 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid (PubChem CID 117154691) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
• PubChem CID: 117154691
• Molecular Formula: C13H18N2O4S
• Molecular Weight: 298.36 g/mol
• Exact Mass: 298.10
• IUPAC Name: 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
• SMILES: O=C(O)C1CCCc2nc(CC3CCS(=O)(=O)C3)cn21
• InChI: InChI=1S/C13H18N2O4S/c16-13(17)11-2-1-3-12-14-10(7-15(11)12)6-9-4-5-20(18,19)8-9/h7,9,11H,1-6,8H2,(H,16,17)
• InChIKey: QJJZNKHJOHCQDT-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.36
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid?

The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid (CID 117154691) is 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2nc(CC3CCS(=O)(=O)C3)cn21.

What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid?

The InChIKey is QJJZNKHJOHCQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)11-2-1-3-12-14-10(7-15(11)12)6-9-4-5-20(18,19)8-9/h7,9,11H,1-6,8H2,(H,16,17).

What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid?

2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117154691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).