2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide

C26H20F3N3O4S — CID 87048428

About 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide

2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 87048428) has the molecular formula C26H20F3N3O4S and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 87048428
• Molecular Formula: C26H20F3N3O4S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.11
• IUPAC Name: 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
• SMILES: COc1ccccc1/C=C1/N=C(SCC(=O)Nc2ccccc2OC(F)(F)F)N(c2ccccc2)C1=O
• InChI: InChI=1S/C26H20F3N3O4S/c1-35-21-13-7-5-9-17(21)15-20-24(34)32(18-10-3-2-4-11-18)25(31-20)37-16-23(33)30-19-12-6-8-14-22(19)36-26(27,28)29/h2-15H,16H2,1H3,(H,30,33)/b20-15+
• InChIKey: OUBNRJLKGJRDQB-HMMYKYKNSA-N
• XLogP: 5.71
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 87048428) is 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide is COc1ccccc1/C=C1/N=C(SCC(=O)Nc2ccccc2OC(F)(F)F)N(c2ccccc2)C1=O.

What is the InChIKey of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is OUBNRJLKGJRDQB-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H20F3N3O4S/c1-35-21-13-7-5-9-17(21)15-20-24(34)32(18-10-3-2-4-11-18)25(31-20)37-16-23(33)30-19-12-6-8-14-22(19)36-26(27,28)29/h2-15H,16H2,1H3,(H,30,33)/b20-15+.

What are the key properties of 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide?

2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 527.52 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 87048428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).