(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C25H28N2O2S — CID 50858631

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

(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50858631) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50858631
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(CN2C(=O)S/C(=C/c3ccc4c(c3)C(C)CC(C)(C)N4C)C2=O)c1
• InChI: InChI=1S/C25H28N2O2S/c1-16-7-6-8-19(11-16)15-27-23(28)22(30-24(27)29)13-18-9-10-21-20(12-18)17(2)14-25(3,4)26(21)5/h6-13,17H,14-15H2,1-5H3/b22-13+
• InChIKey: IEXDMWHPRYSMLM-LPYMAVHISA-N
• XLogP: 5.95
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.95
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 (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50858631) is (5E)-3-[(3-methylphenyl)methyl]-5-[(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-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(CN2C(=O)S/C(=C/c3ccc4c(c3)C(C)CC(C)(C)N4C)C2=O)c1.

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

The InChIKey is IEXDMWHPRYSMLM-LPYMAVHISA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-16-7-6-8-19(11-16)15-27-23(28)22(30-24(27)29)13-18-9-10-21-20(12-18)17(2)14-25(3,4)26(21)5/h6-13,17H,14-15H2,1-5H3/b22-13+.

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

(5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.58 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-methylphenyl)methyl]-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50858631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).