(5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C25H28N2O3S — CID 50860029

About (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50860029) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50860029
• Molecular Formula: C25H28N2O3S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.18
• IUPAC Name: (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccccc3)C1=O)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C25H28N2O3S/c1-16-14-25(2,3)26(4)20-13-21(30-5)18(11-19(16)20)12-22-23(28)27(24(29)31-22)15-17-9-7-6-8-10-17/h6-13,16H,14-15H2,1-5H3/b22-12+
• InChIKey: JROGKAUKDQIBRJ-WSDLNYQXSA-N
• XLogP: 5.65
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
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 (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50860029) is (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccccc3)C1=O)C(C)CC(C)(C)N2C.

What is the InChIKey of (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JROGKAUKDQIBRJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16-14-25(2,3)26(4)20-13-21(30-5)18(11-19(16)20)12-22-23(28)27(24(29)31-22)15-17-9-7-6-8-10-17/h6-13,16H,14-15H2,1-5H3/b22-12+.

What are the key properties of (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.58 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).