2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid

C17H16N2O3S — CID 2772705

IUPAC2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCOc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyDIFSJPMGIJWIGW-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds7

About 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid

2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid (PubChem CID 2772705) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid
PubChem CID2772705
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCOc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyDIFSJPMGIJWIGW-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid (CID 2772705) is 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCCOc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid?
The InChIKey is DIFSJPMGIJWIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21).
What are the key properties of 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid?
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid has a molecular weight of 328.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 2772705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).