2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid

C13H13BrN2O2S — CID 107575719

IUPAC2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cc(-n2ccnc2SCC(=O)O)cc(C)c1Br
InChIInChI=1S/C13H13BrN2O2S/c1-8-5-10(6-9(2)12(8)14)16-4-3-15-13(16)19-7-11(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyZZLORUXPCVNMAR-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.43
Rot. Bonds4

About 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 107575719) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID107575719
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cc(-n2ccnc2SCC(=O)O)cc(C)c1Br
InChIInChI=1S/C13H13BrN2O2S/c1-8-5-10(6-9(2)12(8)14)16-4-3-15-13(16)19-7-11(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyZZLORUXPCVNMAR-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-bromo-3,5-dimethylphenyl)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-(2,6-dibromo-4-methylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063655
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107576730
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107367987
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063549
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
2-[1-(2-bromo-5-chlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81279832
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid (CID 107575719) is 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid is Cc1cc(-n2ccnc2SCC(=O)O)cc(C)c1Br.
What is the InChIKey of 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is ZZLORUXPCVNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-5-10(6-9(2)12(8)14)16-4-3-15-13(16)19-7-11(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 341.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107575719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).