(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C27H30N2O4S — CID 50865884

About (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50865884) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50865884
• Molecular Formula: C27H30N2O4S
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.19
• IUPAC Name: (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc2c(cc1/C=C1/SC(=O)N(CCOc3ccc(C)cc3)C1=O)C(C)=CC(C)(C)N2C
• InChI: InChI=1S/C27H30N2O4S/c1-17-7-9-20(10-8-17)33-12-11-29-25(30)24(34-26(29)31)14-19-13-21-18(2)16-27(3,4)28(5)22(21)15-23(19)32-6/h7-10,13-16H,11-12H2,1-6H3/b24-14+
• InChIKey: LSENVPDXKRVFEC-ZVHZXABRSA-N
• XLogP: 5.75
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 50865884) is (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is COc1cc2c(cc1/C=C1/SC(=O)N(CCOc3ccc(C)cc3)C1=O)C(C)=CC(C)(C)N2C.

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

The InChIKey is LSENVPDXKRVFEC-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-17-7-9-20(10-8-17)33-12-11-29-25(30)24(34-26(29)31)14-19-13-21-18(2)16-27(3,4)28(5)22(21)15-23(19)32-6/h7-10,13-16H,11-12H2,1-6H3/b24-14+.

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

(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 478.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50865884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).