2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid

C19H20N2O3S — CID 2849295

IUPAC2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
InChIKeyZAHFRMHMWCBLOL-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.91
Rot. Bonds7

About 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 2849295) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID2849295
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESCc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
InChIKeyZAHFRMHMWCBLOL-UHFFFAOYSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.91
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-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid (CID 2849295) is 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid is Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is ZAHFRMHMWCBLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-6-5-7-14(2)18(13)24-10-11-25-19-20-15-8-3-4-9-16(15)21(19)12-17(22)23/h3-9H,10-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 356.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 2849295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).