2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole

C25H25ClN2OS — CID 18878293

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
SMILESCCc1ccc(OCCCn2c(CSc3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C25H25ClN2OS/c1-2-19-8-12-21(13-9-19)29-17-5-16-28-24-7-4-3-6-23(24)27-25(28)18-30-22-14-10-20(26)11-15-22/h3-4,6-15H,2,5,16-18H2,1H3
InChIKeyFXPCEJFNSZIFPH-UHFFFAOYSA-N
MW437.01 g/mol
LogP7.01
Rot. Bonds9

About 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole

2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole (PubChem CID 18878293) has the molecular formula C25H25ClN2OS and a molecular weight of 437.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
PubChem CID18878293
Molecular FormulaC25H25ClN2OS
Molecular Weight437.01 g/mol
Exact Mass436.14
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
SMILESCCc1ccc(OCCCn2c(CSc3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C25H25ClN2OS/c1-2-19-8-12-21(13-9-19)29-17-5-16-28-24-7-4-3-6-23(24)27-25(28)18-30-22-14-10-20(26)11-15-22/h3-4,6-15H,2,5,16-18H2,1H3
InChIKeyFXPCEJFNSZIFPH-UHFFFAOYSA-N
XLogP7.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18878283
2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole
CID 18878229
1-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfanylmethyl]benzimidazole
CID 18878253
2-(4-chlorophenyl)-N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979490
2-[(4-ethylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16998389
2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16986473
2-[(4-chlorophenyl)sulfanylmethyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18878269
1-butyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998302
2-[(4-chlorophenyl)sulfanylmethyl]-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18878257
2-[(2-chlorophenyl)methyl]-1-[2-(4-ethylphenoxy)ethyl]benzimidazole
CID 16995718
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
1-[4-(4-chlorophenoxy)butyl]-2-[(4-propan-2-ylphenoxy)methyl]benzimidazole
CID 16998683

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole (CID 18878293) is 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole is CCc1ccc(OCCCn2c(CSc3ccc(Cl)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
The InChIKey is FXPCEJFNSZIFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2OS/c1-2-19-8-12-21(13-9-19)29-17-5-16-28-24-7-4-3-6-23(24)27-25(28)18-30-22-14-10-20(26)11-15-22/h3-4,6-15H,2,5,16-18H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole?
2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole has a molecular weight of 437.01 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18878293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).