3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid

C19H20N2O3S — CID 2772641

IUPAC3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyKGCGDYADLNUQIH-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.99
Rot. Bonds8

About 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid

3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid (PubChem CID 2772641) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
PubChem CID2772641
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyKGCGDYADLNUQIH-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Etodesnitazene
CID 149797386
(2-{[2-(2,6-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)acetic acid
CID 2849295
2-(2-((2-(2-Fluorophenoxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)acetic acid
CID 2772712
2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
2-Methyl-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 790960
3-(2-{[2-(3,4-dimethylphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid
CID 2857161
[2-(2-p-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-acetic acid
CID 2772706
1-ethyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazole
CID 800809
1-[2-(4-Methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
CID 3114779
1-benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
CID 4754175
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]-1-methyl-1H-benzimidazole
CID 24949695
1-Methyl-2-p-tolyloxymethyl-1H-benzoimidazole
CID 1080077

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid (CID 2772641) is 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid is Cc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1.
What is the InChIKey of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
The InChIKey is KGCGDYADLNUQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid?
3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 2772641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).