2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde

C16H19N3O3S — CID 174294345

IUPAC2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1COCN1CCCCSc1cccc2nccn12
InChIInChI=1S/C16H19N3O3S/c20-10-14(21)13-11-22-12-18(13)7-1-2-9-23-16-5-3-4-15-17-6-8-19(15)16/h3-6,8,10,13H,1-2,7,9,11-12H2
InChIKeyJSRJDKQNDCSUSY-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.63
Rot. Bonds8

About 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde

2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174294345) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174294345
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1COCN1CCCCSc1cccc2nccn12
InChIInChI=1S/C16H19N3O3S/c20-10-14(21)13-11-22-12-18(13)7-1-2-9-23-16-5-3-4-15-17-6-8-19(15)16/h3-6,8,10,13H,1-2,7,9,11-12H2
InChIKeyJSRJDKQNDCSUSY-UHFFFAOYSA-N
XLogP1.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde (CID 174294345) is 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde is O=CC(=O)C1COCN1CCCCSc1cccc2nccn12.
What is the InChIKey of 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is JSRJDKQNDCSUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-10-14(21)13-11-22-12-18(13)7-1-2-9-23-16-5-3-4-15-17-6-8-19(15)16/h3-6,8,10,13H,1-2,7,9,11-12H2.
What are the key properties of 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde?
2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 333.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-oxazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174294345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).