ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate

C27H30N2O6S2 — CID 16630923

About ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate

ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (PubChem CID 16630923) has the molecular formula C27H30N2O6S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• PubChem CID: 16630923
• Molecular Formula: C27H30N2O6S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.15
• IUPAC Name: ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(O)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H30N2O6S2/c1-3-34-22-16-18(9-14-21(22)30)17-23-25(32)29(27(36)37-23)15-7-5-6-8-24(31)28-20-12-10-19(11-13-20)26(33)35-4-2/h9-14,16-17,30H,3-8,15H2,1-2H3,(H,28,31)/b23-17-
• InChIKey: OZLZRMJETPVHPO-QJOMJCCJSA-N
• XLogP: 5.37
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The IUPAC name of ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (CID 16630923) is ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

What is the SMILES notation for ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The canonical SMILES for ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(O)c(OCC)c3)SC2=S)cc1.

What is the InChIKey of ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The InChIKey is OZLZRMJETPVHPO-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H30N2O6S2/c1-3-34-22-16-18(9-14-21(22)30)17-23-25(32)29(27(36)37-23)15-7-5-6-8-24(31)28-20-12-10-19(11-13-20)26(33)35-4-2/h9-14,16-17,30H,3-8,15H2,1-2H3,(H,28,31)/b23-17-.

What are the key properties of ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate has a molecular weight of 542.68 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is sourced from PubChem (CID 16630923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).