2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

C24H18N4O2S — CID 139210793

About 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone

2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 139210793) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
• PubChem CID: 139210793
• Molecular Formula: C24H18N4O2S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.12
• IUPAC Name: 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
• SMILES: Cc1ccc(C(=O)CSc2nnc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)o2)cc1
• InChI: InChI=1S/C24H18N4O2S/c1-15-6-8-16(9-7-15)21(29)14-31-24-28-27-23(30-24)18-12-10-17(11-13-18)22-25-19-4-2-3-5-20(19)26-22/h2-13H,14H2,1H3,(H,25,26)
• InChIKey: YYKMXLZUWOHOEV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?

The IUPAC name of 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 139210793) is 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

What is the SMILES notation for 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?

The canonical SMILES for 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)o2)cc1.

What is the InChIKey of 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?

The InChIKey is YYKMXLZUWOHOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-15-6-8-16(9-7-15)21(29)14-31-24-28-27-23(30-24)18-12-10-17(11-13-18)22-25-19-4-2-3-5-20(19)26-22/h2-13H,14H2,1H3,(H,25,26).

What are the key properties of 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?

2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 426.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 139210793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).