1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid

C14H16N2O2S — CID 117224892

IUPAC1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(Cc2cccc(C)c2)n1C
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-6-10(7-9)8-11-12(13(17)18)15-14(19-3)16(11)2/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHXIOKIJECZEVFU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.74
Rot. Bonds4

About 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid

1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 117224892) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID117224892
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(Cc2cccc(C)c2)n1C
InChIInChI=1S/C14H16N2O2S/c1-9-5-4-6-10(7-9)8-11-12(13(17)18)15-14(19-3)16(11)2/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyHXIOKIJECZEVFU-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-methylphenyl)methyl]-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103114900
1-(2-fluoroethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114990
1-(cyclopropylmethyl)-5-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 103114800
N-[2-(3-methylphenyl)ethyl]-3-methylsulfanylimidazo[1,5-a]pyridine-1-carboxamide
CID 60611521
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168607
2-[(3-methylphenyl)methyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
CID 82170245
2-[(3-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 82223479
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
ethane;2-hydroxy-6-[(3-methylphenyl)methyl]benzoic acid
CID 54516669
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790
5-[(3-methylphenyl)methylsulfanyl]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62771097

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid (CID 117224892) is 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid is CSc1nc(C(=O)O)c(Cc2cccc(C)c2)n1C.
What is the InChIKey of 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is HXIOKIJECZEVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-5-4-6-10(7-9)8-11-12(13(17)18)15-14(19-3)16(11)2/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid?
1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(3-methylphenyl)methyl]-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 117224892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).