2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione

C31H29N3O3S — CID 125117952

About 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione

2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione (PubChem CID 125117952) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
• PubChem CID: 125117952
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1ccc(/C=C2/N=C(SCCCN3C(=O)c4ccccc4C3=O)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C31H29N3O3S/c1-31(2,3)22-16-14-21(15-17-22)20-26-29(37)34(23-10-5-4-6-11-23)30(32-26)38-19-9-18-33-27(35)24-12-7-8-13-25(24)28(33)36/h4-8,10-17,20H,9,18-19H2,1-3H3/b26-20+
• InChIKey: ZJLFGRIKFWIADK-LHLOQNFPSA-N
• XLogP: 6.15
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione (CID 125117952) is 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione is CC(C)(C)c1ccc(/C=C2/N=C(SCCCN3C(=O)c4ccccc4C3=O)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?

The InChIKey is ZJLFGRIKFWIADK-LHLOQNFPSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-31(2,3)22-16-14-21(15-17-22)20-26-29(37)34(23-10-5-4-6-11-23)30(32-26)38-19-9-18-33-27(35)24-12-7-8-13-25(24)28(33)36/h4-8,10-17,20H,9,18-19H2,1-3H3/b26-20+.

What are the key properties of 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?

2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 523.66 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4E)-4-[(4-tert-butylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 125117952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).