3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide

C26H24IN3O3S — CID 23889215

About 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide

3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide (PubChem CID 23889215) has the molecular formula C26H24IN3O3S and a molecular weight of 585.47 g/mol. Its IUPAC name is 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide
• PubChem CID: 23889215
• Molecular Formula: C26H24IN3O3S
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.06
• IUPAC Name: 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide
• SMILES: COc1ccc(-c2nc(SCCC(=O)Nc3ccc(I)cc3)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H24IN3O3S/c1-32-21-11-3-17(4-12-21)24-25(18-5-13-22(33-2)14-6-18)30-26(29-24)34-16-15-23(31)28-20-9-7-19(27)8-10-20/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,30)
• InChIKey: FRDADOGCKFKSEL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide?

The IUPAC name of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide (CID 23889215) is 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide.

What is the SMILES notation for 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide?

The canonical SMILES for 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide is COc1ccc(-c2nc(SCCC(=O)Nc3ccc(I)cc3)[nH]c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide?

The InChIKey is FRDADOGCKFKSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3O3S/c1-32-21-11-3-17(4-12-21)24-25(18-5-13-22(33-2)14-6-18)30-26(29-24)34-16-15-23(31)28-20-9-7-19(27)8-10-20/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,30).

What are the key properties of 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide?

3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide has a molecular weight of 585.47 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 23889215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).