4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide

C29H26N2O2S2 — CID 6531637

About 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide

4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide (PubChem CID 6531637) has the molecular formula C29H26N2O2S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide
• PubChem CID: 6531637
• Molecular Formula: C29H26N2O2S2
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.14
• IUPAC Name: 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide
• SMILES: CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O)=C\c1ccccc1
• InChI: InChI=1S/C29H26N2O2S2/c1-21(19-22-9-4-2-5-10-22)20-26-28(33)31(29(34)35-26)18-8-13-27(32)30-25-16-14-24(15-17-25)23-11-6-3-7-12-23/h2-7,9-12,14-17,19-20H,8,13,18H2,1H3,(H,30,32)/b21-19+,26-20-
• InChIKey: MVJMUAHHNQKFAX-WMSRHXMQSA-N
• XLogP: 6.92
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide (CID 6531637) is 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide.

What is the SMILES notation for 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide?

The canonical SMILES for 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide is CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(-c3ccccc3)cc2)C1=O)=C\c1ccccc1.

What is the InChIKey of 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide?

The InChIKey is MVJMUAHHNQKFAX-WMSRHXMQSA-N. The full InChI is InChI=1S/C29H26N2O2S2/c1-21(19-22-9-4-2-5-10-22)20-26-28(33)31(29(34)35-26)18-8-13-27(32)30-25-16-14-24(15-17-25)23-11-6-3-7-12-23/h2-7,9-12,14-17,19-20H,8,13,18H2,1H3,(H,30,32)/b21-19+,26-20-.

What are the key properties of 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide?

4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide has a molecular weight of 498.67 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide is sourced from PubChem (CID 6531637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).