2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid

C18H16N2O2S — CID 71378670

IUPAC2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1nccn1Cc1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-17(22)16-9-5-4-8-15(16)13-23-18-19-10-11-20(18)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22)
InChIKeyZFLSGKUSZDKTGR-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.92
Rot. Bonds6

About 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid

2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 71378670) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID71378670
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSc1nccn1Cc1ccccc1
InChIInChI=1S/C18H16N2O2S/c21-17(22)16-9-5-4-8-15(16)13-23-18-19-10-11-20(18)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22)
InChIKeyZFLSGKUSZDKTGR-UHFFFAOYSA-N
XLogP3.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-2-[(4-chlorophenyl)methylsulfanyl]imidazole
CID 788065
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034
2-(1-benzylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 9267787
(2R)-2-(1-benzylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 41434046
2-(1-benzylimidazol-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 847800
(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile
CID 16617173
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666105
6-[(1-benzylimidazol-2-yl)sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 16543267
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid (CID 71378670) is 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSc1nccn1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is ZFLSGKUSZDKTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-17(22)16-9-5-4-8-15(16)13-23-18-19-10-11-20(18)12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,22).
What are the key properties of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid?
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 324.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 71378670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).