3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

C18H17FN2O3S — CID 2859991

IUPAC3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(SCCOc2ccccc2F)nc2ccccc21
InChIInChI=1S/C18H17FN2O3S/c19-13-5-1-4-8-16(13)24-11-12-25-18-20-14-6-2-3-7-15(14)21(18)10-9-17(22)23/h1-8H,9-12H2,(H,22,23)
InChIKeyKDJQNRBTQUVLJM-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.82
Rot. Bonds8

About 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (PubChem CID 2859991) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
PubChem CID2859991
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(SCCOc2ccccc2F)nc2ccccc21
InChIInChI=1S/C18H17FN2O3S/c19-13-5-1-4-8-16(13)24-11-12-25-18-20-14-6-2-3-7-15(14)21(18)10-9-17(22)23/h1-8H,9-12H2,(H,22,23)
InChIKeyKDJQNRBTQUVLJM-UHFFFAOYSA-N
XLogP3.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]methanol
CID 741502
3-[1-(4-Phenoxybutyl)benzimidazol-2-yl]propan-1-ol
CID 2946738
1-[2-(4-fluorophenoxy)ethyl]-2-methyl-1H-benzimidazole
CID 761921
1-[2-(4-Fluoro-phenoxy)-ethyl]-1H-benzoimidazol-2-ylamine
CID 2759058
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
3-[1-[2-(4-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid
CID 2772641
1-[2-(4-Methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole
CID 3114779
Phenyl 2-(ethylsulfanyl)-1H-benzimidazole-1-carboxylate
CID 591039
2-[1-[2-(3-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
CID 720871

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (CID 2859991) is 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(SCCOc2ccccc2F)nc2ccccc21.
What is the InChIKey of 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is KDJQNRBTQUVLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c19-13-5-1-4-8-16(13)24-11-12-25-18-20-14-6-2-3-7-15(14)21(18)10-9-17(22)23/h1-8H,9-12H2,(H,22,23).
What are the key properties of 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 360.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 2859991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).