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

C26H22N4O3S2 — CID 10696806

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

2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 10696806) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
• PubChem CID: 10696806
• Molecular Formula: C26H22N4O3S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.11
• IUPAC Name: 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
• SMILES: CCCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
• InChI: InChI=1S/C26H22N4O3S2/c1-2-14-35-25-27-21-9-5-8-20(24(31)32)22(21)30(25)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)23-28-26(34)33-29-23/h3-13H,2,14-15H2,1H3,(H,31,32)(H,28,29,34)
• InChIKey: JFFOBJGPRWMFLL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	6.66
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-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The IUPAC name of 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid (CID 10696806) is 2-propylsulfanyl-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-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is CCCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1.

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

The InChIKey is JFFOBJGPRWMFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c1-2-14-35-25-27-21-9-5-8-20(24(31)32)22(21)30(25)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)23-28-26(34)33-29-23/h3-13H,2,14-15H2,1H3,(H,31,32)(H,28,29,34).

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

2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 502.62 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 10696806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).