2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C26H20F3N3O3S — CID 91969781

About 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91969781) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 91969781
• Molecular Formula: C26H20F3N3O3S
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.12
• IUPAC Name: 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
• SMILES: Cc1cccc(C=C2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C26H20F3N3O3S/c1-17-6-5-7-18(14-17)15-22-24(34)32(20-8-3-2-4-9-20)25(31-22)36-16-23(33)30-19-10-12-21(13-11-19)35-26(27,28)29/h2-15H,16H2,1H3,(H,30,33)
• InChIKey: VIGHWUQNXWWHMT-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 91969781) is 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1cccc(C=C2N=C(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)N(c3ccccc3)C2=O)c1.

What is the InChIKey of 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is VIGHWUQNXWWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-17-6-5-7-18(14-17)15-22-24(34)32(20-8-3-2-4-9-20)25(31-22)36-16-23(33)30-19-10-12-21(13-11-19)35-26(27,28)29/h2-15H,16H2,1H3,(H,30,33).

What are the key properties of 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?

2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 511.53 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91969781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).