N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C29H33N3O3S — CID 50866960

About N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 50866960) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 50866960
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCN1c2cc(C)c(/C=C3/SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C29H33N3O3S/c1-8-32-23-12-19(4)21(13-22(23)20(5)15-29(32,6)7)14-24-27(34)31(28(35)36-24)16-25(33)30-26-17(2)10-9-11-18(26)3/h9-15H,8,16H2,1-7H3,(H,30,33)/b24-14+
• InChIKey: RELSVAGYMQJNJW-ZVHZXABRSA-N
• XLogP: 6.31
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 50866960) is N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCN1c2cc(C)c(/C=C3/SC(=O)N(CC(=O)Nc4c(C)cccc4C)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is RELSVAGYMQJNJW-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-8-32-23-12-19(4)21(13-22(23)20(5)15-29(32,6)7)14-24-27(34)31(28(35)36-24)16-25(33)30-26-17(2)10-9-11-18(26)3/h9-15H,8,16H2,1-7H3,(H,30,33)/b24-14+.

What are the key properties of N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 503.67 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 50866960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).