methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate

C14H16N2O4S — CID 117131444

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2nc(CC3CCS(=O)(=O)C3)cn12
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)12-3-2-4-13-15-11(8-16(12)13)7-10-5-6-21(18,19)9-10/h2-4,8,10H,5-7,9H2,1H3
InChIKeyWKJLBSXFSVSJRD-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate

methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate (PubChem CID 117131444) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate
PubChem CID117131444
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2nc(CC3CCS(=O)(=O)C3)cn12
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)12-3-2-4-13-15-11(8-16(12)13)7-10-5-6-21(18,19)9-10/h2-4,8,10H,5-7,9H2,1H3
InChIKeyWKJLBSXFSVSJRD-UHFFFAOYSA-N
XLogP1.10
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate (CID 117131444) is methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate is COC(=O)c1cccc2nc(CC3CCS(=O)(=O)C3)cn12.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate?
The InChIKey is WKJLBSXFSVSJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-14(17)12-3-2-4-13-15-11(8-16(12)13)7-10-5-6-21(18,19)9-10/h2-4,8,10H,5-7,9H2,1H3.
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate?
methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylate is sourced from PubChem (CID 117131444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).