(5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C25H28N2O2S — CID 50860254

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

(5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50860254) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50860254
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H28N2O2S/c1-5-27-21-12-11-19(13-20(21)17(2)15-25(27,3)4)14-22-23(28)26(24(29)30-22)16-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3/b22-14+
• InChIKey: UBWMQZLUXPENRG-HYARGMPZSA-N
• XLogP: 6.04
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	6.04
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-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50860254) is (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCN1c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)cc2C(C)CC1(C)C.

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

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

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

(5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.58 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50860254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).