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

C24H26N2O3S2 — CID 4759055

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

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide (PubChem CID 4759055) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
• PubChem CID: 4759055
• Molecular Formula: C24H26N2O3S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.14
• IUPAC Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C24H26N2O3S2/c1-17-7-11-19(12-8-17)25-22(27)6-4-3-5-15-26-23(28)21(31-24(26)30)16-18-9-13-20(29-2)14-10-18/h7-14,16H,3-6,15H2,1-2H3,(H,25,27)
• InChIKey: NNUANVIKIVDCGZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide?

The IUPAC name of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide (CID 4759055) is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide.

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

The canonical SMILES for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(C)cc3)C2=O)cc1.

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

The InChIKey is NNUANVIKIVDCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-17-7-11-19(12-8-17)25-22(27)6-4-3-5-15-26-23(28)21(31-24(26)30)16-18-9-13-20(29-2)14-10-18/h7-14,16H,3-6,15H2,1-2H3,(H,25,27).

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

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide has a molecular weight of 454.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 4759055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).