2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid

C12H13N3O2S — CID 43523812

IUPAC2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(c1cccnc1)n1ccnc1SCC(=O)O
InChIInChI=1S/C12H13N3O2S/c1-9(10-3-2-4-13-7-10)15-6-5-14-12(15)18-8-11(16)17/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeySMWBBVYJAKXKMZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.06
Rot. Bonds5

About 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 43523812) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID43523812
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(c1cccnc1)n1ccnc1SCC(=O)O
InChIInChI=1S/C12H13N3O2S/c1-9(10-3-2-4-13-7-10)15-6-5-14-12(15)18-8-11(16)17/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeySMWBBVYJAKXKMZ-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-propan-2-yl-4-(1-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43523826
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 54958892
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54958675
2-[1-(1-phenylethyl)imidazol-2-yl]sulfanylethanamine
CID 19861385
2-[[4-(1-phenylethyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56701404
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552
3-pyridin-3-yl-3-pyrrol-1-ylpropanoic acid
CID 82471434
formic acid;3-[1-(2-thiophen-2-ylimidazol-1-yl)ethyl]pyridine
CID 163338192
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]-1,3-thiazole
CID 155913617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid (CID 43523812) is 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid is CC(c1cccnc1)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is SMWBBVYJAKXKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9(10-3-2-4-13-7-10)15-6-5-14-12(15)18-8-11(16)17/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43523812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).