N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide

C26H23Cl2N3O3S — CID 69443523

About N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide (PubChem CID 69443523) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide
• PubChem CID: 69443523
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide
• SMILES: COc1ccc(-c2nc(SCCNC(=O)c3ccc(Cl)cc3Cl)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-33-19-8-3-16(4-9-19)23-24(17-5-10-20(34-2)11-6-17)31-26(30-23)35-14-13-29-25(32)21-12-7-18(27)15-22(21)28/h3-12,15H,13-14H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: ULTVUHVXTYZRSX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide (CID 69443523) is N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide.

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

The canonical SMILES for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide is COc1ccc(-c2nc(SCCNC(=O)c3ccc(Cl)cc3Cl)[nH]c2-c2ccc(OC)cc2)cc1.

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

The InChIKey is ULTVUHVXTYZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-33-19-8-3-16(4-9-19)23-24(17-5-10-20(34-2)11-6-17)31-26(30-23)35-14-13-29-25(32)21-12-7-18(27)15-22(21)28/h3-12,15H,13-14H2,1-2H3,(H,29,32)(H,30,31).

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

N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide has a molecular weight of 528.46 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 69443523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).