2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole

C22H19ClN2OS — CID 143210390

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
SMILESCOc1ccc(-n2c(SCc3ccccc3Cl)nc3ccc(C)cc32)cc1
InChIInChI=1S/C22H19ClN2OS/c1-15-7-12-20-21(13-15)25(17-8-10-18(26-2)11-9-17)22(24-20)27-14-16-5-3-4-6-19(16)23/h3-13H,14H2,1-2H3
InChIKeyIJYOCDCZNXSHRZ-UHFFFAOYSA-N
MW394.93 g/mol
LogP6.29
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole

2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole (PubChem CID 143210390) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
PubChem CID143210390
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
SMILESCOc1ccc(-n2c(SCc3ccccc3Cl)nc3ccc(C)cc32)cc1
InChIInChI=1S/C22H19ClN2OS/c1-15-7-12-20-21(13-15)25(17-8-10-18(26-2)11-9-17)22(24-20)27-14-16-5-3-4-6-19(16)23/h3-13H,14H2,1-2H3
InChIKeyIJYOCDCZNXSHRZ-UHFFFAOYSA-N
XLogP6.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole (CID 143210390) is 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole is COc1ccc(-n2c(SCc3ccccc3Cl)nc3ccc(C)cc32)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole?
The InChIKey is IJYOCDCZNXSHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-15-7-12-20-21(13-15)25(17-8-10-18(26-2)11-9-17)22(24-20)27-14-16-5-3-4-6-19(16)23/h3-13H,14H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole?
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole has a molecular weight of 394.93 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole is sourced from PubChem (CID 143210390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).