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

C26H28FN3O3S — CID 50859432

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

2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 50859432) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 50859432
• Molecular Formula: C26H28FN3O3S
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.18
• IUPAC Name: 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2F)N(C)C(C)(C)CC3C)C1=O
• InChI: InChI=1S/C26H28FN3O3S/c1-15-8-6-7-9-20(15)28-23(31)14-30-24(32)22(34-25(30)33)11-17-10-18-16(2)13-26(3,4)29(5)21(18)12-19(17)27/h6-12,16H,13-14H2,1-5H3,(H,28,31)/b22-11+
• InChIKey: KQGXSUAEKCOEEG-SSDVNMTOSA-N
• XLogP: 5.53
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.53
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)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 50859432) is 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cc3c(cc2F)N(C)C(C)(C)CC3C)C1=O.

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

The InChIKey is KQGXSUAEKCOEEG-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-15-8-6-7-9-20(15)28-23(31)14-30-24(32)22(34-25(30)33)11-17-10-18-16(2)13-26(3,4)29(5)21(18)12-19(17)27/h6-12,16H,13-14H2,1-5H3,(H,28,31)/b22-11+.

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

2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 481.59 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 50859432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).