3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid

C17H16N4O2S — CID 70708154

IUPAC3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid
SMILESCCSc1ncc(-c2nccn2Cc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C17H16N4O2S/c1-2-24-17-19-9-14(10-20-17)15-18-6-7-21(15)11-12-4-3-5-13(8-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyRZZFTDDJEVPJFP-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.20
Rot. Bonds6

About 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid

3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 70708154) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid
PubChem CID70708154
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid
SMILESCCSc1ncc(-c2nccn2Cc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C17H16N4O2S/c1-2-24-17-19-9-14(10-20-17)15-18-6-7-21(15)11-12-4-3-5-13(8-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyRZZFTDDJEVPJFP-UHFFFAOYSA-N
XLogP3.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
3-[[2-[3-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
CID 70758433
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561233
4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82559468
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82559182
3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
[3-[(2-phenylimidazol-1-yl)methyl]phenyl]methanamine
CID 61069749

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid (CID 70708154) is 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid is CCSc1ncc(-c2nccn2Cc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is RZZFTDDJEVPJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-24-17-19-9-14(10-20-17)15-18-6-7-21(15)11-12-4-3-5-13(8-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid?
3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 340.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70708154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).