2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

C13H12BrFN2O2S — CID 81343262

IUPAC2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-2-8-6-16-13(20-7-12(18)19)17(8)9-3-4-10(14)11(15)5-9/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyQJPKZXPVKKQYIX-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.51
Rot. Bonds5

About 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81343262) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81343262
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-2-8-6-16-13(20-7-12(18)19)17(8)9-3-4-10(14)11(15)5-9/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyQJPKZXPVKKQYIX-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81343262) is 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1-c1ccc(Br)c(F)c1.
What is the InChIKey of 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QJPKZXPVKKQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-2-8-6-16-13(20-7-12(18)19)17(8)9-3-4-10(14)11(15)5-9/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 359.22 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-fluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).