2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C12H10BrFN2O2S — CID 107638312

IUPAC2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1cc(F)ccc1Br
InChIInChI=1S/C12H10BrFN2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-4-8(14)2-3-9(10)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyGBQFXRXAWRYUMG-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 107638312) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID107638312
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1cc(F)ccc1Br
InChIInChI=1S/C12H10BrFN2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-4-8(14)2-3-9(10)13/h2-5H,6H2,1H3,(H,17,18)
InChIKeyGBQFXRXAWRYUMG-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 107638312) is 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1cc(F)ccc1Br.
What is the InChIKey of 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is GBQFXRXAWRYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-7-5-15-12(19-6-11(17)18)16(7)10-4-8(14)2-3-9(10)13/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 345.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107638312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).