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

C27H24N4O3S2 — CID 10625703

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

methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 10625703) has the molecular formula C27H24N4O3S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 10625703
• Molecular Formula: C27H24N4O3S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.13
• IUPAC Name: methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCCSc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1
• InChI: InChI=1S/C27H24N4O3S2/c1-3-15-36-26-28-22-10-6-9-21(25(32)33-2)23(22)31(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-29-27(35)34-30-24/h4-14H,3,15-16H2,1-2H3,(H,29,30,35)
• InChIKey: VHAXXYNQBDBOFI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 10625703) is methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

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

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

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

The InChIKey is VHAXXYNQBDBOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S2/c1-3-15-36-26-28-22-10-6-9-21(25(32)33-2)23(22)31(26)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-29-27(35)34-30-24/h4-14H,3,15-16H2,1-2H3,(H,29,30,35).

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

methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-propylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 10625703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).