5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole

C22H18BrIN2OS — CID 89343122

IUPAC5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(SCc3ccc(CI)cc3)nc3cc(Br)ccc32)cc1
InChIInChI=1S/C22H18BrIN2OS/c1-27-19-9-7-18(8-10-19)26-21-11-6-17(23)12-20(21)25-22(26)28-14-16-4-2-15(13-24)3-5-16/h2-12H,13-14H2,1H3
InChIKeyAZOQLSFCEISGTJ-UHFFFAOYSA-N
MW565.27 g/mol
LogP7.02
Rot. Bonds6

About 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole

5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole (PubChem CID 89343122) has the molecular formula C22H18BrIN2OS and a molecular weight of 565.27 g/mol. Its IUPAC name is 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
PubChem CID89343122
Molecular FormulaC22H18BrIN2OS
Molecular Weight565.27 g/mol
Exact Mass563.94
IUPAC Name5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(SCc3ccc(CI)cc3)nc3cc(Br)ccc32)cc1
InChIInChI=1S/C22H18BrIN2OS/c1-27-19-9-7-18(8-10-19)26-21-11-6-17(23)12-20(21)25-22(26)28-14-16-4-2-15(13-24)3-5-16/h2-12H,13-14H2,1H3
InChIKeyAZOQLSFCEISGTJ-UHFFFAOYSA-N
XLogP7.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.27
LogP ≤ 57.02
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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Related Compounds

6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343272
6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
CID 89343110
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
CID 69244977
2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole
CID 89343284
6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
1-(4-methoxyphenyl)-2-[(3-phenoxyphenyl)methylsulfanyl]benzimidazole
CID 4016691
1-(4-methoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)benzimidazole
CID 35165696
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
CID 143210382
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
CID 66648557
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
The IUPAC name of 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole (CID 89343122) is 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
The canonical SMILES for 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole is COc1ccc(-n2c(SCc3ccc(CI)cc3)nc3cc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
The InChIKey is AZOQLSFCEISGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrIN2OS/c1-27-19-9-7-18(8-10-19)26-21-11-6-17(23)12-20(21)25-22(26)28-14-16-4-2-15(13-24)3-5-16/h2-12H,13-14H2,1H3.
What are the key properties of 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole?
5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 565.27 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 89343122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).