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

C26H27N3O4S — CID 99887308

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

2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 99887308) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 99887308
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc4c(c3)C(C)=CC(C)(C)N4C)C2=O)cc1
• InChI: InChI=1S/C26H27N3O4S/c1-16-14-26(2,3)28(4)21-11-6-17(12-20(16)21)13-22-24(31)29(25(32)34-22)15-23(30)27-18-7-9-19(33-5)10-8-18/h6-14H,15H2,1-5H3,(H,27,30)/b22-13-
• InChIKey: YNXBSRYJJIPRKI-XKZIYDEJSA-N
• XLogP: 5.00
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 99887308) is 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc4c(c3)C(C)=CC(C)(C)N4C)C2=O)cc1.

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

The InChIKey is YNXBSRYJJIPRKI-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16-14-26(2,3)28(4)21-11-6-17(12-20(16)21)13-22-24(31)29(25(32)34-22)15-23(30)27-18-7-9-19(33-5)10-8-18/h6-14H,15H2,1-5H3,(H,27,30)/b22-13-.

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

2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 477.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-2,4-dioxo-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 99887308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).