2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid

C14H15FN2O2S — CID 81337656

IUPAC2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)c2ccccc2F)c(SCC(=O)O)n1
InChIInChI=1S/C14H15FN2O2S/c1-9-7-17(14(16-9)20-8-13(18)19)10(2)11-5-3-4-6-12(11)15/h3-7,10H,8H2,1-2H3,(H,18,19)
InChIKeyUTXANRBRSFVOPM-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.12
Rot. Bonds5

About 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337656) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337656
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)c2ccccc2F)c(SCC(=O)O)n1
InChIInChI=1S/C14H15FN2O2S/c1-9-7-17(14(16-9)20-8-13(18)19)10(2)11-5-3-4-6-12(11)15/h3-7,10H,8H2,1-2H3,(H,18,19)
InChIKeyUTXANRBRSFVOPM-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336616
2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336484
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138
2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343001
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336462
2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337694
2-[1-(2-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405048

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337656) is 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(C(C)c2ccccc2F)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UTXANRBRSFVOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-9-7-17(14(16-9)20-8-13(18)19)10(2)11-5-3-4-6-12(11)15/h3-7,10H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).