N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide

C26H21ClFN3O2S — CID 21233184

About N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide

N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 21233184) has the molecular formula C26H21ClFN3O2S and a molecular weight of 493.99 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
• PubChem CID: 21233184
• Molecular Formula: C26H21ClFN3O2S
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.10
• IUPAC Name: N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CCSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C26H21ClFN3O2S/c1-17-21(27)8-5-9-22(17)29-24(32)14-15-34-26-30-23(16-18-10-12-19(28)13-11-18)25(33)31(26)20-6-3-2-4-7-20/h2-13,16H,14-15H2,1H3,(H,29,32)/b23-16+
• InChIKey: GSONTOWRKOPUGR-XQNSMLJCSA-N
• XLogP: 6.29
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide (CID 21233184) is N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide is Cc1c(Cl)cccc1NC(=O)CCSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1c1ccccc1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?

The InChIKey is GSONTOWRKOPUGR-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H21ClFN3O2S/c1-17-21(27)8-5-9-22(17)29-24(32)14-15-34-26-30-23(16-18-10-12-19(28)13-11-18)25(33)31(26)20-6-3-2-4-7-20/h2-13,16H,14-15H2,1H3,(H,29,32)/b23-16+.

What are the key properties of N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?

N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 493.99 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-3-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 21233184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).