ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate

C22H24ClFN2O3S — CID 46101649

IUPACethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(Cl)cc2F)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H24ClFN2O3S/c1-3-28-11-5-10-26-20-9-7-15(21(27)29-4-2)12-19(20)25-22(26)30-14-16-6-8-17(23)13-18(16)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
InChIKeyKDIMQMDAFUWOTG-UHFFFAOYSA-N
MW450.96 g/mol
LogP5.72
Rot. Bonds10

About ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate

ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate (PubChem CID 46101649) has the molecular formula C22H24ClFN2O3S and a molecular weight of 450.96 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
PubChem CID46101649
Molecular FormulaC22H24ClFN2O3S
Molecular Weight450.96 g/mol
Exact Mass450.12
IUPAC Nameethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(Cl)cc2F)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H24ClFN2O3S/c1-3-28-11-5-10-26-20-9-7-15(21(27)29-4-2)12-19(20)25-22(26)30-14-16-6-8-17(23)13-18(16)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3
InChIKeyKDIMQMDAFUWOTG-UHFFFAOYSA-N
XLogP5.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 55.72
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 ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate (CID 46101649) is ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate is CCOCCCn1c(SCc2ccc(Cl)cc2F)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The InChIKey is KDIMQMDAFUWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3S/c1-3-28-11-5-10-26-20-9-7-15(21(27)29-4-2)12-19(20)25-22(26)30-14-16-6-8-17(23)13-18(16)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3.
What are the key properties of ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate has a molecular weight of 450.96 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).