2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C27H30FN3O3S — CID 132679329

About 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 132679329) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 132679329
• Molecular Formula: C27H30FN3O3S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.20
• IUPAC Name: 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCN1c2cc(C)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H30FN3O3S/c1-6-31-22-11-16(2)18(12-21(22)17(3)14-27(31,4)5)13-23-25(33)30(26(34)35-23)15-24(32)29-20-9-7-19(28)8-10-20/h7-13,17H,6,14-15H2,1-5H3,(H,29,32)/b23-13-
• InChIKey: QNZOFGFJUYHNHF-QRVIBDJDSA-N
• XLogP: 5.92
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.92
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-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 132679329) is 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is CCN1c2cc(C)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is QNZOFGFJUYHNHF-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-6-31-22-11-16(2)18(12-21(22)17(3)14-27(31,4)5)13-23-25(33)30(26(34)35-23)15-24(32)29-20-9-7-19(28)8-10-20/h7-13,17H,6,14-15H2,1-5H3,(H,29,32)/b23-13-.

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

2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 495.62 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 132679329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).