(5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C24H26N2O2S — CID 132662838

About (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 132662838) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 132662838
• Molecular Formula: C24H26N2O2S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.17
• IUPAC Name: (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1CC(C)(C)N(C)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc21
• InChI: InChI=1S/C24H26N2O2S/c1-16-14-24(2,3)25(4)20-11-10-18(12-19(16)20)13-21-22(27)26(23(28)29-21)15-17-8-6-5-7-9-17/h5-13,16H,14-15H2,1-4H3/b21-13-
• InChIKey: RYHLCOVLNPFDSA-BKUYFWCQSA-N
• XLogP: 5.65
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 132662838) is (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC1CC(C)(C)N(C)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc21.

What is the InChIKey of (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RYHLCOVLNPFDSA-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-16-14-24(2,3)25(4)20-11-10-18(12-19(16)20)13-21-22(27)26(23(28)29-21)15-17-8-6-5-7-9-17/h5-13,16H,14-15H2,1-4H3/b21-13-.

What are the key properties of (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 406.55 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 132662838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).