butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H26N2O6S2 — CID 4758039

About butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 4758039) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 4758039
• Molecular Formula: C25H26N2O6S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.12
• IUPAC Name: butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C25H26N2O6S2/c1-4-5-12-33-24(30)17-7-9-18(10-8-17)26-22(28)15-27-23(29)21(35-25(27)34)14-16-6-11-19(31-2)20(13-16)32-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,26,28)
• InChIKey: JTCROQVPUDXURB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 4758039) is butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1.

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

The InChIKey is JTCROQVPUDXURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-4-5-12-33-24(30)17-7-9-18(10-8-17)26-22(28)15-27-23(29)21(35-25(27)34)14-16-6-11-19(31-2)20(13-16)32-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,26,28).

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

butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 514.63 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4758039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).