5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid

C13H14N2O3S — CID 117224932

IUPAC5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nc(SC)n2C)cc1
InChIInChI=1S/C13H14N2O3S/c1-15-11(8-4-6-9(18-2)7-5-8)10(12(16)17)14-13(15)19-3/h4-7H,1-3H3,(H,16,17)
InChIKeyZGPPKDBLDJXYNV-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.52
Rot. Bonds4

About 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid

5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 117224932) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID117224932
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nc(SC)n2C)cc1
InChIInChI=1S/C13H14N2O3S/c1-15-11(8-4-6-9(18-2)7-5-8)10(12(16)17)14-13(15)19-3/h4-7H,1-3H3,(H,16,17)
InChIKeyZGPPKDBLDJXYNV-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-methoxyphenyl)-1-methyl-2-phenylimidazol-4-yl]ethanone
CID 132512555
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
5-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 58962984
5-(3-methoxyphenyl)-1-methyl-2-methylsulfonylimidazole-4-carboxylic acid
CID 117224865
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
6-(4-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 16637669

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid (CID 117224932) is 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid is COc1ccc(-c2c(C(=O)O)nc(SC)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is ZGPPKDBLDJXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-11(8-4-6-9(18-2)7-5-8)10(12(16)17)14-13(15)19-3/h4-7H,1-3H3,(H,16,17).
What are the key properties of 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid?
5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 117224932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).