2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

C28H28N2O4S — CID 126376063

About 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126376063) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 126376063
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O
• InChI: InChI=1S/C28H28N2O4S/c1-5-12-34-23-11-10-20-8-6-7-9-21(20)22(23)15-24-27(32)30(28(33)35-24)16-25(31)29-26-18(3)13-17(2)14-19(26)4/h6-11,13-15H,5,12,16H2,1-4H3,(H,29,31)/b24-15-
• InChIKey: CKONCTXCYQMTGB-IWIPYMOSSA-N
• XLogP: 6.23
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	6.23
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 126376063) is 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O.

What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is CKONCTXCYQMTGB-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-5-12-34-23-11-10-20-8-6-7-9-21(20)22(23)15-24-27(32)30(28(33)35-24)16-25(31)29-26-18(3)13-17(2)14-19(26)4/h6-11,13-15H,5,12,16H2,1-4H3,(H,29,31)/b24-15-.

What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide?

2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 488.61 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-2,4-dioxo-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126376063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).