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

C29H28N2O3S2 — CID 4759097

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

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide (PubChem CID 4759097) has the molecular formula C29H28N2O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide
• PubChem CID: 4759097
• Molecular Formula: C29H28N2O3S2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.15
• IUPAC Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C29H28N2O3S2/c1-34-25-17-11-21(12-18-25)20-26-28(33)31(29(35)36-26)19-7-3-6-10-27(32)30-24-15-13-23(14-16-24)22-8-4-2-5-9-22/h2,4-5,8-9,11-18,20H,3,6-7,10,19H2,1H3,(H,30,32)
• InChIKey: SGNGDIOOKVNGJQ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	6.76
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-phenylphenyl)hexanamide?

The IUPAC name of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide (CID 4759097) is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide.

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

The canonical SMILES for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(-c4ccccc4)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-phenylphenyl)hexanamide?

The InChIKey is SGNGDIOOKVNGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S2/c1-34-25-17-11-21(12-18-25)20-26-28(33)31(29(35)36-26)19-7-3-6-10-27(32)30-24-15-13-23(14-16-24)22-8-4-2-5-9-22/h2,4-5,8-9,11-18,20H,3,6-7,10,19H2,1H3,(H,30,32).

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

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)hexanamide has a molecular weight of 516.69 g/mol, XLogP of 6.76, 10 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-phenylphenyl)hexanamide is sourced from PubChem (CID 4759097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).