6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole

C22H18Cl2N2O2S — CID 66648557

IUPAC6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
SMILESCOCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H18Cl2N2O2S/c1-27-14-28-19-9-7-18(8-10-19)26-21-12-17(24)6-11-20(21)25-22(26)29-13-15-2-4-16(23)5-3-15/h2-12H,13-14H2,1H3
InChIKeyXMIJLURBTMFSBH-UHFFFAOYSA-N
MW445.37 g/mol
LogP6.61
Rot. Bonds7

About 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole

6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole (PubChem CID 66648557) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
PubChem CID66648557
Molecular FormulaC22H18Cl2N2O2S
Molecular Weight445.37 g/mol
Exact Mass444.05
IUPAC Name6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
SMILESCOCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H18Cl2N2O2S/c1-27-14-28-19-9-7-18(8-10-19)26-21-12-17(24)6-11-20(21)25-22(26)29-13-15-2-4-16(23)5-3-15/h2-12H,13-14H2,1H3
InChIKeyXMIJLURBTMFSBH-UHFFFAOYSA-N
XLogP6.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
CID 69244977
1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
CID 143210382
4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide
CID 69243092
6-chloro-1-(6-methoxy-3-pyridinyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazole
CID 69242388
6-(iodomethyl)-2-[[3-(iodomethyl)phenyl]methylsulfanyl]-1-(4-methoxyphenyl)benzimidazole
CID 89343272
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
6-(iodomethyl)-1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazole
CID 89343110
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)-6-methylbenzimidazole
CID 143210390
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole?
The IUPAC name of 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole (CID 66648557) is 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole.
What is the SMILES notation for 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole?
The canonical SMILES for 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole is COCOc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole?
The InChIKey is XMIJLURBTMFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c1-27-14-28-19-9-7-18(8-10-19)26-21-12-17(24)6-11-20(21)25-22(26)29-13-15-2-4-16(23)5-3-15/h2-12H,13-14H2,1H3.
What are the key properties of 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole?
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole has a molecular weight of 445.37 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole is sourced from PubChem (CID 66648557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).