2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one

C13H16N2O3S — CID 117131519

IUPAC2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one
SMILESO=c1cccc2[nH]c(CC3CCS(=O)(=O)CC3)cn12
InChIInChI=1S/C13H16N2O3S/c16-13-3-1-2-12-14-11(9-15(12)13)8-10-4-6-19(17,18)7-5-10/h1-3,9-10,14H,4-8H2
InChIKeyVUTXYBUCYBKVAE-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.99
Rot. Bonds2

About 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one

2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one (PubChem CID 117131519) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one
PubChem CID117131519
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one
SMILESO=c1cccc2[nH]c(CC3CCS(=O)(=O)CC3)cn12
InChIInChI=1S/C13H16N2O3S/c16-13-3-1-2-12-14-11(9-15(12)13)8-10-4-6-19(17,18)7-5-10/h1-3,9-10,14H,4-8H2
InChIKeyVUTXYBUCYBKVAE-UHFFFAOYSA-N
XLogP0.99
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one (CID 117131519) is 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one is O=c1cccc2[nH]c(CC3CCS(=O)(=O)CC3)cn12.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
The InChIKey is VUTXYBUCYBKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13-3-1-2-12-14-11(9-15(12)13)8-10-4-6-19(17,18)7-5-10/h1-3,9-10,14H,4-8H2.
What are the key properties of 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one?
2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one has a molecular weight of 280.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)methyl]-1H-imidazo[1,2-a]pyridin-5-one is sourced from PubChem (CID 117131519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).