2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C11H16N2O4S — CID 81337247

IUPAC2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCOC(=O)CCn1c(C)cnc1SCC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-3-17-10(16)4-5-13-8(2)6-12-11(13)18-7-9(14)15/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyOLYRQOAGARVVDL-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.32
Rot. Bonds7

About 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337247) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337247
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCOC(=O)CCn1c(C)cnc1SCC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-3-17-10(16)4-5-13-8(2)6-12-11(13)18-7-9(14)15/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyOLYRQOAGARVVDL-UHFFFAOYSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[1-[(1-ethylpiperidin-4-yl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337410
2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337385
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81337247) is 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid is CCOC(=O)CCn1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OLYRQOAGARVVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-17-10(16)4-5-13-8(2)6-12-11(13)18-7-9(14)15/h6H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 272.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).