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

C26H23ClN2O4S — CID 126157717

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

2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 126157717) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126157717
• Molecular Formula: C26H23ClN2O4S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.11
• IUPAC Name: 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
• SMILES: CCCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C26H23ClN2O4S/c1-2-3-14-33-22-13-8-17-6-4-5-7-20(17)21(22)15-23-25(31)29(26(32)34-23)16-24(30)28-19-11-9-18(27)10-12-19/h4-13,15H,2-3,14,16H2,1H3,(H,28,30)/b23-15-
• InChIKey: BIVANBJIBKWVGS-HAHDFKILSA-N
• XLogP: 6.35
• 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	495.00
LogP ≤ 5	6.35
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-chlorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide (CID 126157717) is 2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)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-chlorophenyl)acetamide?

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

The InChIKey is BIVANBJIBKWVGS-HAHDFKILSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-2-3-14-33-22-13-8-17-6-4-5-7-20(17)21(22)15-23-25(31)29(26(32)34-23)16-24(30)28-19-11-9-18(27)10-12-19/h4-13,15H,2-3,14,16H2,1H3,(H,28,30)/b23-15-.

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

2-[(5Z)-5-[(2-butoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 495.00 g/mol, XLogP of 6.35, 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-chlorophenyl)acetamide is sourced from PubChem (CID 126157717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).