2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate

C19H19N2O3S- — CID 7000295

IUPAC2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESCCc1ccc(OCCSc2nc3ccccc3n2CC(=O)[O-])cc1
InChIInChI=1S/C19H20N2O3S/c1-2-14-7-9-15(10-8-14)24-11-12-25-19-20-16-5-3-4-6-17(16)21(19)13-18(22)23/h3-10H,2,11-13H2,1H3,(H,22,23)/p-1
InChIKeyYZIJTKFRBAFQDW-UHFFFAOYSA-M
MW355.44 g/mol
LogP2.52
Rot. Bonds8

About 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate

2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 7000295) has the molecular formula C19H19N2O3S- and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
PubChem CID7000295
Molecular FormulaC19H19N2O3S-
Molecular Weight355.44 g/mol
Exact Mass355.11
IUPAC Name2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESCCc1ccc(OCCSc2nc3ccccc3n2CC(=O)[O-])cc1
InChIInChI=1S/C19H20N2O3S/c1-2-14-7-9-15(10-8-14)24-11-12-25-19-20-16-5-3-4-6-17(16)21(19)13-18(22)23/h3-10H,2,11-13H2,1H3,(H,22,23)/p-1
InChIKeyYZIJTKFRBAFQDW-UHFFFAOYSA-M
XLogP2.52
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 92727560
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
CID 7030279
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The IUPAC name of 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate (CID 7000295) is 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The canonical SMILES for 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate is CCc1ccc(OCCSc2nc3ccccc3n2CC(=O)[O-])cc1.
What is the InChIKey of 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The InChIKey is YZIJTKFRBAFQDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O3S/c1-2-14-7-9-15(10-8-14)24-11-12-25-19-20-16-5-3-4-6-17(16)21(19)13-18(22)23/h3-10H,2,11-13H2,1H3,(H,22,23)/p-1.
What are the key properties of 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 355.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 7000295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).