4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C21H20N2O5S2 — CID 2133869

About 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2133869) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 2133869
• Molecular Formula: C21H20N2O5S2
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.08
• IUPAC Name: 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(O)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C21H20N2O5S2/c1-3-27-15-8-6-14(7-9-15)19(25)22-23-20(26)18(30-21(23)29)12-13-5-10-16(24)17(11-13)28-4-2/h5-12,24H,3-4H2,1-2H3,(H,22,25)/b18-12+
• InChIKey: QILICEWFXFLSLM-LDADJPATSA-N
• XLogP: 3.74
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2133869) is 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(O)c(OCC)c3)SC2=S)cc1.

What is the InChIKey of 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is QILICEWFXFLSLM-LDADJPATSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-27-15-8-6-14(7-9-15)19(25)22-23-20(26)18(30-21(23)29)12-13-5-10-16(24)17(11-13)28-4-2/h5-12,24H,3-4H2,1-2H3,(H,22,25)/b18-12+.

What are the key properties of 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).