ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H26N2O4S2 — CID 16629226

About ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 16629226) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 16629226
• Molecular Formula: C25H26N2O4S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.13
• IUPAC Name: ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)cc1
• InChI: InChI=1S/C25H26N2O4S2/c1-5-31-23(30)17-8-12-19(13-9-17)26-21(28)15-27-22(29)20(33-24(27)32)14-16-6-10-18(11-7-16)25(2,3)4/h6-14H,5,15H2,1-4H3,(H,26,28)/b20-14-
• InChIKey: LOOZLIQSDFERIR-ZHZULCJRSA-N
• XLogP: 5.00
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 16629226) is ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(C(C)(C)C)cc3)SC2=S)cc1.

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

The InChIKey is LOOZLIQSDFERIR-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-5-31-23(30)17-8-12-19(13-9-17)26-21(28)15-27-22(29)20(33-24(27)32)14-16-6-10-18(11-7-16)25(2,3)4/h6-14H,5,15H2,1-4H3,(H,26,28)/b20-14-.

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

ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 482.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16629226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).