2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C13H13IN2O2S — CID 114257775

IUPAC2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(C)c(I)c2)c(SCC(=O)O)n1
InChIInChI=1S/C13H13IN2O2S/c1-8-3-4-10(5-11(8)14)16-6-9(2)15-13(16)19-7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDUAWBUKXMLMDMB-UHFFFAOYSA-N
MW388.23 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 114257775) has the molecular formula C13H13IN2O2S and a molecular weight of 388.23 g/mol. Its IUPAC name is 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID114257775
Molecular FormulaC13H13IN2O2S
Molecular Weight388.23 g/mol
Exact Mass387.97
IUPAC Name2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(C)c(I)c2)c(SCC(=O)O)n1
InChIInChI=1S/C13H13IN2O2S/c1-8-3-4-10(5-11(8)14)16-6-9(2)15-13(16)19-7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDUAWBUKXMLMDMB-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(dimethylamino)-4-methylphenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 115378966
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336856
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81335869
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107576730
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337221
2-(4-methyl-1-quinolin-6-ylimidazol-2-yl)sulfanylacetic acid
CID 81344572
2-[1-[3-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 115378964
2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343102
2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336771
2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337694

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 114257775) is 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2ccc(C)c(I)c2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is DUAWBUKXMLMDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2S/c1-8-3-4-10(5-11(8)14)16-6-9(2)15-13(16)19-7-12(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 388.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114257775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).