4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid

C13H14N2O2S — CID 116824077

IUPAC4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1nc(-c2ccc(C)cc2C)c(C(=O)O)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-7-4-5-9(8(2)6-7)10-11(12(16)17)15-13(14-10)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyWEVJEMGCJZUMGW-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.11
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid

4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid (PubChem CID 116824077) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
PubChem CID116824077
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1nc(-c2ccc(C)cc2C)c(C(=O)O)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-7-4-5-9(8(2)6-7)10-11(12(16)17)15-13(14-10)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyWEVJEMGCJZUMGW-UHFFFAOYSA-N
XLogP3.11
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluoro-3-methylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 116824076
4-(3-bromophenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid
CID 117224766
3-(2,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324740
2-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 91091221
5-chloro-3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
CID 82297653
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
2-[2-(2,4-dimethylphenyl)-1H-imidazol-5-yl]-2-oxoacetic acid
CID 82478341
4-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83640390
2-[4-(2,4-dimethylphenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 3159723
2-[3-(2,4-dimethylphenyl)pyrazin-2-yl]acetic acid
CID 82477709
3-(2,5-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79325240
4-(2,4-dimethylphenyl)-2-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 94700101

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid (CID 116824077) is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid is CSc1nc(-c2ccc(C)cc2C)c(C(=O)O)[nH]1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The InChIKey is WEVJEMGCJZUMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-4-5-9(8(2)6-7)10-11(12(16)17)15-13(14-10)18-3/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 116824077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).