2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one

C12H14N2O3S — CID 117131390

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one
SMILESO=c1cccc2[nH]c(CC3CCS(=O)(=O)C3)cn12
InChIInChI=1S/C12H14N2O3S/c15-12-3-1-2-11-13-10(7-14(11)12)6-9-4-5-18(16,17)8-9/h1-3,7,9,13H,4-6,8H2
InChIKeyHREGQVBDQZHBNR-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.60
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one

2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one (PubChem CID 117131390) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one
PubChem CID117131390
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one
SMILESO=c1cccc2[nH]c(CC3CCS(=O)(=O)C3)cn12
InChIInChI=1S/C12H14N2O3S/c15-12-3-1-2-11-13-10(7-14(11)12)6-9-4-5-18(16,17)8-9/h1-3,7,9,13H,4-6,8H2
InChIKeyHREGQVBDQZHBNR-UHFFFAOYSA-N
XLogP0.60
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one (CID 117131390) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one is O=c1cccc2[nH]c(CC3CCS(=O)(=O)C3)cn12.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
The InChIKey is HREGQVBDQZHBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-12-3-1-2-11-13-10(7-14(11)12)6-9-4-5-18(16,17)8-9/h1-3,7,9,13H,4-6,8H2.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one has a molecular weight of 266.32 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one is sourced from PubChem (CID 117131390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).