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

C14H15BrN2O2S — CID 107576730

IUPAC2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2cc(C)c(Br)c(C)c2)c(SCC(=O)O)n1
InChIInChI=1S/C14H15BrN2O2S/c1-8-4-11(5-9(2)13(8)15)17-6-10(3)16-14(17)20-7-12(18)19/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyZPMNWCIPVDNJHX-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.74
Rot. Bonds4

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

2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 107576730) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID107576730
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2cc(C)c(Br)c(C)c2)c(SCC(=O)O)n1
InChIInChI=1S/C14H15BrN2O2S/c1-8-4-11(5-9(2)13(8)15)17-6-10(3)16-14(17)20-7-12(18)19/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyZPMNWCIPVDNJHX-UHFFFAOYSA-N
XLogP3.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 107575719
2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336771
2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 114257775
2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81335869
2-[1-[3-(dimethylamino)-4-methylphenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 115378966
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336856
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337221
2-[1-(2-bromo-4-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343540
2-[1-[3-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 115378964
2-(4-methyl-1-quinolin-6-ylimidazol-2-yl)sulfanylacetic acid
CID 81344572

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 107576730) is 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2cc(C)c(Br)c(C)c2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is ZPMNWCIPVDNJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8-4-11(5-9(2)13(8)15)17-6-10(3)16-14(17)20-7-12(18)19/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 355.26 g/mol, XLogP of 3.74, 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)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107576730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).