5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole

C23H20ClFN2OS — CID 587044

IUPAC5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole
SMILESCOc1ccc(CSc2nc3cc(Cl)ccc3n2C(C)c2ccccc2)cc1F
InChIInChI=1S/C23H20ClFN2OS/c1-15(17-6-4-3-5-7-17)27-21-10-9-18(24)13-20(21)26-23(27)29-14-16-8-11-22(28-2)19(25)12-16/h3-13,15H,14H2,1-2H3
InChIKeyKDMWHMWIHMSLIM-UHFFFAOYSA-N
MW426.94 g/mol
LogP6.74
Rot. Bonds6

About 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole

5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole (PubChem CID 587044) has the molecular formula C23H20ClFN2OS and a molecular weight of 426.94 g/mol. Its IUPAC name is 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole
PubChem CID587044
Molecular FormulaC23H20ClFN2OS
Molecular Weight426.94 g/mol
Exact Mass426.10
IUPAC Name5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole
SMILESCOc1ccc(CSc2nc3cc(Cl)ccc3n2C(C)c2ccccc2)cc1F
InChIInChI=1S/C23H20ClFN2OS/c1-15(17-6-4-3-5-7-17)27-21-10-9-18(24)13-20(21)26-23(27)29-14-16-8-11-22(28-2)19(25)12-16/h3-13,15H,14H2,1-2H3
InChIKeyKDMWHMWIHMSLIM-UHFFFAOYSA-N
XLogP6.74
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole?
The IUPAC name of 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole (CID 587044) is 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole is COc1ccc(CSc2nc3cc(Cl)ccc3n2C(C)c2ccccc2)cc1F.
What is the InChIKey of 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole?
The InChIKey is KDMWHMWIHMSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2OS/c1-15(17-6-4-3-5-7-17)27-21-10-9-18(24)13-20(21)26-23(27)29-14-16-8-11-22(28-2)19(25)12-16/h3-13,15H,14H2,1-2H3.
What are the key properties of 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole?
5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole has a molecular weight of 426.94 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1-(1-phenylethyl)benzimidazole is sourced from PubChem (CID 587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).