(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C21H25FN2O2S — CID 50867670

About (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 50867670) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 50867670
• Molecular Formula: C21H25FN2O2S
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.16
• IUPAC Name: (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C/c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)C1=O
• InChI: InChI=1S/C21H25FN2O2S/c1-6-8-23-19(25)18(27-20(23)26)10-14-9-15-13(3)12-21(4,5)24(7-2)17(15)11-16(14)22/h9-12H,6-8H2,1-5H3/b18-10+
• InChIKey: PXEFFKYVAFOZKM-VCHYOVAHSA-N
• XLogP: 5.29
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	5.29
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)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 50867670) is (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C/c2cc3c(cc2F)N(CC)C(C)(C)C=C3C)C1=O.

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

The InChIKey is PXEFFKYVAFOZKM-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-6-8-23-19(25)18(27-20(23)26)10-14-9-15-13(3)12-21(4,5)24(7-2)17(15)11-16(14)22/h9-12H,6-8H2,1-5H3/b18-10+.

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

(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 388.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50867670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).