3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate

C19H20N2O4S — CID 2246828

IUPAC3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate
SMILESCOc1ccc(OCCSc2[nH]c3ccccc3[n+]2CCC(=O)[O-])cc1
InChIInChI=1S/C19H20N2O4S/c1-24-14-6-8-15(9-7-14)25-12-13-26-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyZMLCLNZTGJYCDG-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.78
Rot. Bonds9

About 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate

3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate (PubChem CID 2246828) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate
PubChem CID2246828
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate
SMILESCOc1ccc(OCCSc2[nH]c3ccccc3[n+]2CCC(=O)[O-])cc1
InChIInChI=1S/C19H20N2O4S/c1-24-14-6-8-15(9-7-14)25-12-13-26-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
InChIKeyZMLCLNZTGJYCDG-UHFFFAOYSA-N
XLogP1.78
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-2-phenylacetamide
CID 94342118
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4560480
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4541223
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4563019
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 2718104
3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
CID 3339744
4-amino-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
CID 135415843
1-[2-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112775404
5-[2-(4-methoxyphenoxy)ethylsulfanyl]furan-2-carboxylic acid
CID 63942993
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
CID 3577289
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium
CID 5233429

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate?
The IUPAC name of 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate (CID 2246828) is 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate.
What is the SMILES notation for 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate?
The canonical SMILES for 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate is COc1ccc(OCCSc2[nH]c3ccccc3[n+]2CCC(=O)[O-])cc1.
What is the InChIKey of 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate?
The InChIKey is ZMLCLNZTGJYCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-24-14-6-8-15(9-7-14)25-12-13-26-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate?
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate has a molecular weight of 372.45 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-benzimidazol-1-ium-1-yl]propanoate is sourced from PubChem (CID 2246828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).