2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole

C22H18BrClN2OS — CID 69244977

IUPAC2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
SMILESCCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H18BrClN2OS/c1-2-27-19-10-8-18(9-11-19)26-21-13-17(24)7-12-20(21)25-22(26)28-14-15-3-5-16(23)6-4-15/h3-13H,2,14H2,1H3
InChIKeyCZSUVUOOTKPILU-UHFFFAOYSA-N
MW473.82 g/mol
LogP7.13
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole

2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole (PubChem CID 69244977) has the molecular formula C22H18BrClN2OS and a molecular weight of 473.82 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
PubChem CID69244977
Molecular FormulaC22H18BrClN2OS
Molecular Weight473.82 g/mol
Exact Mass472.00
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
SMILESCCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H18BrClN2OS/c1-2-27-19-10-8-18(9-11-19)26-21-13-17(24)7-12-20(21)25-22(26)28-14-15-3-5-16(23)6-4-15/h3-13H,2,14H2,1H3
InChIKeyCZSUVUOOTKPILU-UHFFFAOYSA-N
XLogP7.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole (CID 69244977) is 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole is CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole?
The InChIKey is CZSUVUOOTKPILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2OS/c1-2-27-19-10-8-18(9-11-19)26-21-13-17(24)7-12-20(21)25-22(26)28-14-15-3-5-16(23)6-4-15/h3-13H,2,14H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole?
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole has a molecular weight of 473.82 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole is sourced from PubChem (CID 69244977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).