2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

C27H26N2O4S — CID 126179214

About 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide

2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 126179214) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 126179214
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O
• InChI: InChI=1S/C27H26N2O4S/c1-3-4-15-33-23-14-11-19-7-5-6-8-21(19)22(23)16-24-26(31)29(27(32)34-24)17-25(30)28-20-12-9-18(2)10-13-20/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30)/b24-16-
• InChIKey: GSWJIIHVPGALTN-JLPGSUDCSA-N
• XLogP: 6.00
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide (CID 126179214) is 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O.

What is the InChIKey of 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is GSWJIIHVPGALTN-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-3-4-15-33-23-14-11-19-7-5-6-8-21(19)22(23)16-24-26(31)29(27(32)34-24)17-25(30)28-20-12-9-18(2)10-13-20/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,30)/b24-16-.

What are the key properties of 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide?

2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 474.58 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126179214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).