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

C28H34N2O3S — CID 50862236

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

(5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50862236) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862236
• Molecular Formula: C28H34N2O3S
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.23
• IUPAC Name: (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2ccc(/C=C3/SC(=O)N(CCOc4ccc(C)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C28H34N2O3S/c1-6-13-30-24-12-9-21(16-23(24)20(3)18-28(30,4)5)17-25-26(31)29(27(32)34-25)14-15-33-22-10-7-19(2)8-11-22/h7-12,16-17,20H,6,13-15,18H2,1-5H3/b25-17+
• InChIKey: CAZHFVALMNPZNT-KOEQRZSOSA-N
• XLogP: 6.61
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	6.61
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-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50862236) is (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2ccc(/C=C3/SC(=O)N(CCOc4ccc(C)cc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is CAZHFVALMNPZNT-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-6-13-30-24-12-9-21(16-23(24)20(3)18-28(30,4)5)17-25-26(31)29(27(32)34-25)14-15-33-22-10-7-19(2)8-11-22/h7-12,16-17,20H,6,13-15,18H2,1-5H3/b25-17+.

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

(5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 478.66 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50862236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).