6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide

C26H30N2O5S2 — CID 4759178

About 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide

6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide (PubChem CID 4759178) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
• PubChem CID: 4759178
• Molecular Formula: C26H30N2O5S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.16
• IUPAC Name: 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide
• SMILES: CCOc1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C26H30N2O5S2/c1-4-33-20-12-10-19(11-13-20)27-24(29)8-6-5-7-15-28-25(30)23(35-26(28)34)17-18-9-14-21(31-2)22(16-18)32-3/h9-14,16-17H,4-8,15H2,1-3H3,(H,27,29)
• InChIKey: HEASBQOTFTYCSE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.50
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 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

The IUPAC name of 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide (CID 4759178) is 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide.

What is the SMILES notation for 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

The canonical SMILES for 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide is CCOc1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc(OC)c(OC)c3)SC2=S)cc1.

What is the InChIKey of 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

The InChIKey is HEASBQOTFTYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-4-33-20-12-10-19(11-13-20)27-24(29)8-6-5-7-15-28-25(30)23(35-26(28)34)17-18-9-14-21(31-2)22(16-18)32-3/h9-14,16-17H,4-8,15H2,1-3H3,(H,27,29).

What are the key properties of 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide?

6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide has a molecular weight of 514.67 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)hexanamide is sourced from PubChem (CID 4759178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).