2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

C25H20N4O3S2 — CID 10696360

About 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 10696360) has the molecular formula C25H20N4O3S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
• PubChem CID: 10696360
• Molecular Formula: C25H20N4O3S2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.10
• IUPAC Name: 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
• SMILES: CCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
• InChI: InChI=1S/C25H20N4O3S2/c1-2-34-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(33)32-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,33)
• InChIKey: NQGFEUFORZPPOB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The IUPAC name of 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 10696360) is 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1.

What is the InChIKey of 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The InChIKey is NQGFEUFORZPPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S2/c1-2-34-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(33)32-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,33).

What are the key properties of 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 10696360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).