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

C27H26N4O5S — CID 23942554

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

2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 23942554) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
• PubChem CID: 23942554
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
• SMILES: COc1ccc(-c2nc(SC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H26N4O5S/c1-16-5-10-20(31(33)34)15-23(16)28-26(32)17(2)37-27-29-24(18-6-11-21(35-3)12-7-18)25(30-27)19-8-13-22(36-4)14-9-19/h5-15,17H,1-4H3,(H,28,32)(H,29,30)
• InChIKey: DTPKFXKECASOML-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide (CID 23942554) is 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide is COc1ccc(-c2nc(SC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3C)[nH]c2-c2ccc(OC)cc2)cc1.

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

The InChIKey is DTPKFXKECASOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-16-5-10-20(31(33)34)15-23(16)28-26(32)17(2)37-27-29-24(18-6-11-21(35-3)12-7-18)25(30-27)19-8-13-22(36-4)14-9-19/h5-15,17H,1-4H3,(H,28,32)(H,29,30).

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

2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 518.60 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 23942554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).