2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid

C12H9Br3N2O2S — CID 81337115

IUPAC2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H9Br3N2O2S/c1-6-4-16-12(20-5-10(18)19)17(6)11-8(14)2-7(13)3-9(11)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyQNIMQAPOQMATIB-UHFFFAOYSA-N
MW485.00 g/mol
LogP4.64
Rot. Bonds4

About 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337115) has the molecular formula C12H9Br3N2O2S and a molecular weight of 485.00 g/mol. Its IUPAC name is 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337115
Molecular FormulaC12H9Br3N2O2S
Molecular Weight485.00 g/mol
Exact Mass481.79
IUPAC Name2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H9Br3N2O2S/c1-6-4-16-12(20-5-10(18)19)17(6)11-8(14)2-7(13)3-9(11)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyQNIMQAPOQMATIB-UHFFFAOYSA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-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

Related Compounds

2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 107638312
2-[1-(5-bromo-2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336656
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337282
2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[1-(4-bromo-2,6-difluorophenyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344499
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[1-(2,4-dibromophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865336
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid (CID 81337115) is 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is QNIMQAPOQMATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3N2O2S/c1-6-4-16-12(20-5-10(18)19)17(6)11-8(14)2-7(13)3-9(11)15/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 485.00 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).