3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

C18H17ClN2O3S — CID 2856865

IUPAC3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C18H17ClN2O3S/c19-13-5-7-14(8-6-13)24-11-12-25-18-20-15-3-1-2-4-16(15)21(18)10-9-17(22)23/h1-8H,9-12H2,(H,22,23)
InChIKeySRDUOESADMQDHQ-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.34
Rot. Bonds8

About 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid

3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (PubChem CID 2856865) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
PubChem CID2856865
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C18H17ClN2O3S/c19-13-5-7-14(8-6-13)24-11-12-25-18-20-15-3-1-2-4-16(15)21(18)10-9-17(22)23/h1-8H,9-12H2,(H,22,23)
InChIKeySRDUOESADMQDHQ-UHFFFAOYSA-N
XLogP4.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.34
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

3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 21369635
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
CID 7030279
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid
CID 69314940
2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]ethanol
CID 575539
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
CID 2772502
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid (CID 2856865) is 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is SRDUOESADMQDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-13-5-7-14(8-6-13)24-11-12-25-18-20-15-3-1-2-4-16(15)21(18)10-9-17(22)23/h1-8H,9-12H2,(H,22,23).
What are the key properties of 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid?
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 376.87 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 2856865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).