butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C25H26N2O4S2 — CID 2904826

About butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 2904826) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 2904826
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccc(C)cc3)SC2=S)cc1
• InChI: InChI=1S/C25H26N2O4S2/c1-3-4-15-31-24(30)19-9-11-20(12-10-19)26-22(28)13-14-27-23(29)21(33-25(27)32)16-18-7-5-17(2)6-8-18/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,28)
• InChIKey: ROEMSDAMWGBJMP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 2904826) is butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCN2C(=O)C(=Cc3ccc(C)cc3)SC2=S)cc1.

What is the InChIKey of butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is ROEMSDAMWGBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-3-4-15-31-24(30)19-9-11-20(12-10-19)26-22(28)13-14-27-23(29)21(33-25(27)32)16-18-7-5-17(2)6-8-18/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,28).

What are the key properties of butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 482.63 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 2904826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).