4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide

C25H28N2O2S2 — CID 4529574

About 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide

4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 4529574) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
• PubChem CID: 4529574
• Molecular Formula: C25H28N2O2S2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.16
• IUPAC Name: 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
• SMILES: CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1
• InChI: InChI=1S/C25H28N2O2S2/c1-5-19-8-10-20(11-9-19)15-21-24(29)27(25(30)31-21)12-6-7-22(28)26-23-17(3)13-16(2)14-18(23)4/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,28)
• InChIKey: QFNPJDHSVYTVCV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?

The IUPAC name of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide (CID 4529574) is 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide.

What is the SMILES notation for 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?

The canonical SMILES for 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide is CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1.

What is the InChIKey of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?

The InChIKey is QFNPJDHSVYTVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-5-19-8-10-20(11-9-19)15-21-24(29)27(25(30)31-21)12-6-7-22(28)26-23-17(3)13-16(2)14-18(23)4/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,28).

What are the key properties of 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?

4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 452.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 4529574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).