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

C17H14ClN2O3S- — CID 7000527

IUPAC2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESO=C([O-])Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H15ClN2O3S/c18-12-5-7-13(8-6-12)23-9-10-24-17-19-14-3-1-2-4-15(14)20(17)11-16(21)22/h1-8H,9-11H2,(H,21,22)/p-1
InChIKeyMCFBGFJBJVSYJM-UHFFFAOYSA-M
MW361.83 g/mol
LogP2.61
Rot. Bonds7

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

2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 7000527) has the molecular formula C17H14ClN2O3S- and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
PubChem CID7000527
Molecular FormulaC17H14ClN2O3S-
Molecular Weight361.83 g/mol
Exact Mass361.04
IUPAC Name2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESO=C([O-])Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C17H15ClN2O3S/c18-12-5-7-13(8-6-12)23-9-10-24-17-19-14-3-1-2-4-15(14)20(17)11-16(21)22/h1-8H,9-11H2,(H,21,22)/p-1
InChIKeyMCFBGFJBJVSYJM-UHFFFAOYSA-M
XLogP2.61
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The IUPAC name of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate (CID 7000527) is 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The canonical SMILES for 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate is O=C([O-])Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
The InChIKey is MCFBGFJBJVSYJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN2O3S/c18-12-5-7-13(8-6-12)23-9-10-24-17-19-14-3-1-2-4-15(14)20(17)11-16(21)22/h1-8H,9-11H2,(H,21,22)/p-1.
What are the key properties of 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate?
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 361.83 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 7000527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).