2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole

C23H20BrIN2OS — CID 89343284

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole
SMILESCCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3cccc(CI)c32)cc1
InChIInChI=1S/C23H20BrIN2OS/c1-2-28-20-12-10-19(11-13-20)27-22-17(14-25)4-3-5-21(22)26-23(27)29-15-16-6-8-18(24)9-7-16/h3-13H,2,14-15H2,1H3
InChIKeyQPZCRFPDCJODHQ-UHFFFAOYSA-N
MW579.30 g/mol
LogP7.41
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole

2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole (PubChem CID 89343284) has the molecular formula C23H20BrIN2OS and a molecular weight of 579.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole
PubChem CID89343284
Molecular FormulaC23H20BrIN2OS
Molecular Weight579.30 g/mol
Exact Mass577.95
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole
SMILESCCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3cccc(CI)c32)cc1
InChIInChI=1S/C23H20BrIN2OS/c1-2-28-20-12-10-19(11-13-20)27-22-17(14-25)4-3-5-21(22)26-23(27)29-15-16-6-8-18(24)9-7-16/h3-13H,2,14-15H2,1H3
InChIKeyQPZCRFPDCJODHQ-UHFFFAOYSA-N
XLogP7.41
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.30
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole (CID 89343284) is 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole is CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3cccc(CI)c32)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole?
The InChIKey is QPZCRFPDCJODHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrIN2OS/c1-2-28-20-12-10-19(11-13-20)27-22-17(14-25)4-3-5-21(22)26-23(27)29-15-16-6-8-18(24)9-7-16/h3-13H,2,14-15H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole?
2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole has a molecular weight of 579.30 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole is sourced from PubChem (CID 89343284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).