2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole

C21H16Cl2N2OS — CID 3652950

IUPAC2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
SMILESClc1ccc(OCCSc2nc3ccccc3n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2OS/c22-15-10-11-20(17(23)14-15)26-12-13-27-21-24-18-8-4-5-9-19(18)25(21)16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyCQEJGYOJGVERBR-UHFFFAOYSA-N
MW415.35 g/mol
LogP6.50
Rot. Bonds6

About 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole

2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole (PubChem CID 3652950) has the molecular formula C21H16Cl2N2OS and a molecular weight of 415.35 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
PubChem CID3652950
Molecular FormulaC21H16Cl2N2OS
Molecular Weight415.35 g/mol
Exact Mass414.04
IUPAC Name2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole
SMILESClc1ccc(OCCSc2nc3ccccc3n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H16Cl2N2OS/c22-15-10-11-20(17(23)14-15)26-12-13-27-21-24-18-8-4-5-9-19(18)25(21)16-6-2-1-3-7-16/h1-11,14H,12-13H2
InChIKeyCQEJGYOJGVERBR-UHFFFAOYSA-N
XLogP6.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.35
LogP ≤ 56.50
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-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenylbenzimidazole
CID 4257609
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 3957452
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-phenylimidazol-1-amine
CID 7225358
N-(5-chloro-2-cyanophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 3939982
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 21369635
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]pyridin-3-amine
CID 43300675
N-(2-chlorophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4097321
2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294256
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole (CID 3652950) is 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole is Clc1ccc(OCCSc2nc3ccccc3n2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
The InChIKey is CQEJGYOJGVERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2OS/c22-15-10-11-20(17(23)14-15)26-12-13-27-21-24-18-8-4-5-9-19(18)25(21)16-6-2-1-3-7-16/h1-11,14H,12-13H2.
What are the key properties of 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole?
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole has a molecular weight of 415.35 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1-phenylbenzimidazole is sourced from PubChem (CID 3652950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).