2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

C29H35N3O3S — CID 50862769

About 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide

2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 50862769) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 50862769
• Molecular Formula: C29H35N3O3S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: CCCN1c2cc(C)c(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C29H35N3O3S/c1-7-12-32-24-13-19(3)21(14-22(24)20(4)16-29(32,5)6)15-25-27(34)31(28(35)36-25)17-26(33)30-23-11-9-8-10-18(23)2/h8-11,13-15,20H,7,12,16-17H2,1-6H3,(H,30,33)/b25-15+
• InChIKey: LIWBPYIXTQGVSL-MFKUBSTISA-N
• XLogP: 6.48
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	6.48
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 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 50862769) is 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is CCCN1c2cc(C)c(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4C)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is LIWBPYIXTQGVSL-MFKUBSTISA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-7-12-32-24-13-19(3)21(14-22(24)20(4)16-29(32,5)6)15-25-27(34)31(28(35)36-25)17-26(33)30-23-11-9-8-10-18(23)2/h8-11,13-15,20H,7,12,16-17H2,1-6H3,(H,30,33)/b25-15+.

What are the key properties of 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 505.68 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-2,4-dioxo-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50862769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).