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

C25H28N2O5S2 — CID 16630733

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

6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide (PubChem CID 16630733) has the molecular formula C25H28N2O5S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
• PubChem CID: 16630733
• Molecular Formula: C25H28N2O5S2
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.14
• IUPAC Name: 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O
• InChI: InChI=1S/C25H28N2O5S2/c1-16-8-10-18(11-9-16)26-22(28)7-5-4-6-12-27-24(30)21(34-25(27)33)15-17-13-19(31-2)23(29)20(14-17)32-3/h8-11,13-15,29H,4-7,12H2,1-3H3,(H,26,28)/b21-15-
• InChIKey: REIGMIDJNVFAJH-QNGOZBTKSA-N
• XLogP: 5.12
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.12
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': '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-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide (CID 16630733) is 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide.

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

The canonical SMILES for 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide is COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O.

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

The InChIKey is REIGMIDJNVFAJH-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H28N2O5S2/c1-16-8-10-18(11-9-16)26-22(28)7-5-4-6-12-27-24(30)21(34-25(27)33)15-17-13-19(31-2)23(29)20(14-17)32-3/h8-11,13-15,29H,4-7,12H2,1-3H3,(H,26,28)/b21-15-.

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

6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide has a molecular weight of 500.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 16630733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).