(5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C23H27FN2O2S — CID 50869667

About (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50869667) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50869667
• Molecular Formula: C23H27FN2O2S
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.18
• IUPAC Name: (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CC(C)N1C(=O)S/C(=C/c2cc3c(cc2F)N(CCC)C(C)(C)C=C3C)C1=O
• InChI: InChI=1S/C23H27FN2O2S/c1-7-9-25-19-12-18(24)16(10-17(19)14(3)13-23(25,5)6)11-20-21(27)26(15(4)8-2)22(28)29-20/h8,10-13,15H,2,7,9H2,1,3-6H3/b20-11+
• InChIKey: MLIXTZBBCCSCJI-RGVLZGJSSA-N
• XLogP: 5.85
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	5.85
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': 'isolated_alkene', '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-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50869667) is (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is C=CC(C)N1C(=O)S/C(=C/c2cc3c(cc2F)N(CCC)C(C)(C)C=C3C)C1=O.

What is the InChIKey of (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MLIXTZBBCCSCJI-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-7-9-25-19-12-18(24)16(10-17(19)14(3)13-23(25,5)6)11-20-21(27)26(15(4)8-2)22(28)29-20/h8,10-13,15H,2,7,9H2,1,3-6H3/b20-11+.

What are the key properties of (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50869667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).