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

C26H28N2O5S2 — CID 3109902

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

ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (PubChem CID 3109902) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• PubChem CID: 3109902
• Molecular Formula: C26H28N2O5S2
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.14
• IUPAC Name: ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)cc1
• InChI: InChI=1S/C26H28N2O5S2/c1-3-33-25(31)19-10-12-20(13-11-19)27-23(29)7-5-4-6-16-28-24(30)22(35-26(28)34)17-18-8-14-21(32-2)15-9-18/h8-15,17H,3-7,16H2,1-2H3,(H,27,29)
• InChIKey: AOKPPAFHQURVAK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate?

The IUPAC name of ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate (CID 3109902) is ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate.

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

The canonical SMILES for ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)cc1.

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

The InChIKey is AOKPPAFHQURVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-3-33-25(31)19-10-12-20(13-11-19)27-23(29)7-5-4-6-16-28-24(30)22(35-26(28)34)17-18-8-14-21(32-2)15-9-18/h8-15,17H,3-7,16H2,1-2H3,(H,27,29).

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

ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate has a molecular weight of 512.65 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate is sourced from PubChem (CID 3109902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).