3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid

C13H14N2O2S — CID 82133298

IUPAC3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccccc1-n1ccnc1SCCC(=O)O
InChIInChI=1S/C13H14N2O2S/c1-10-4-2-3-5-11(10)15-8-7-14-13(15)18-9-6-12(16)17/h2-5,7-8H,6,9H2,1H3,(H,16,17)
InChIKeyQBZLHTNXBYZMNZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.75
Rot. Bonds5

About 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid

3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid (PubChem CID 82133298) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
PubChem CID82133298
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccccc1-n1ccnc1SCCC(=O)O
InChIInChI=1S/C13H14N2O2S/c1-10-4-2-3-5-11(10)15-8-7-14-13(15)18-9-6-12(16)17/h2-5,7-8H,6,9H2,1H3,(H,16,17)
InChIKeyQBZLHTNXBYZMNZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33299321
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179
N-[1-(2-methylphenyl)ethyl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 134028989
N-(4-methylcyclohexyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 39756642
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 94582080
2-[[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797782
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-N-(2-oxopiperidin-1-yl)acetamide
CID 91642102
N-[4-[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]phenyl]propanamide
CID 33299222
N-(3-chloro-2-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40684960
1-[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 39754957
N-(3-acetamido-4-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55846055

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid (CID 82133298) is 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid is Cc1ccccc1-n1ccnc1SCCC(=O)O.
What is the InChIKey of 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid?
The InChIKey is QBZLHTNXBYZMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-11(10)15-8-7-14-13(15)18-9-6-12(16)17/h2-5,7-8H,6,9H2,1H3,(H,16,17).
What are the key properties of 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid?
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 82133298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).