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

C29H34N2O3S — CID 50868577

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

(5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50868577) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50868577
• Molecular Formula: C29H34N2O3S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.23
• IUPAC Name: (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2cc(C)c(/C=C3/SC(=O)N(CCOc4ccc(C)cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C29H34N2O3S/c1-7-12-31-25-15-20(3)22(16-24(25)21(4)18-29(31,5)6)17-26-27(32)30(28(33)35-26)13-14-34-23-10-8-19(2)9-11-23/h8-11,15-18H,7,12-14H2,1-6H3/b26-17+
• InChIKey: XPNSEIPWVPENOX-YZSQISJMSA-N
• XLogP: 6.83
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	6.83
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-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50868577) is (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2cc(C)c(/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-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is XPNSEIPWVPENOX-YZSQISJMSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-7-12-31-25-15-20(3)22(16-24(25)21(4)18-29(31,5)6)17-26-27(32)30(28(33)35-26)13-14-34-23-10-8-19(2)9-11-23/h8-11,15-18H,7,12-14H2,1-6H3/b26-17+.

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

(5E)-3-[2-(4-methylphenoxy)ethyl]-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 490.67 g/mol, XLogP of 6.83, 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-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50868577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).