propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C23H24N2O3S — CID 9485481

About propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 9485481) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 9485481
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCCOC(=O)c1cccc(/N=C2/S/C(=C/c3ccc(C)cc3)C(=O)N2CC)c1
• InChI: InChI=1S/C23H24N2O3S/c1-4-13-28-22(27)18-7-6-8-19(15-18)24-23-25(5-2)21(26)20(29-23)14-17-11-9-16(3)10-12-17/h6-12,14-15H,4-5,13H2,1-3H3/b20-14+,24-23+
• InChIKey: IZPLEYREZCVULK-TWGQILOBSA-N
• XLogP: 5.19
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 9485481) is propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCCOC(=O)c1cccc(/N=C2/S/C(=C/c3ccc(C)cc3)C(=O)N2CC)c1.

What is the InChIKey of propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is IZPLEYREZCVULK-TWGQILOBSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-4-13-28-22(27)18-7-6-8-19(15-18)24-23-25(5-2)21(26)20(29-23)14-17-11-9-16(3)10-12-17/h6-12,14-15H,4-5,13H2,1-3H3/b20-14+,24-23+.

What are the key properties of propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 408.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[(5E)-3-ethyl-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 9485481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).