(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C29H26FN3O4S — CID 126024766

About (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126024766) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126024766
• Molecular Formula: C29H26FN3O4S
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.16
• IUPAC Name: (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H26FN3O4S/c30-25-12-5-4-8-22(25)20-37-24-11-6-7-21(17-24)18-26-28(35)33(29(36)38-26)19-27(34)32-15-13-31(14-16-32)23-9-2-1-3-10-23/h1-12,17-18H,13-16,19-20H2/b26-18+
• InChIKey: YDSZZEFSKWOENR-NLRVBDNBSA-N
• XLogP: 4.79
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126024766) is (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YDSZZEFSKWOENR-NLRVBDNBSA-N. The full InChI is InChI=1S/C29H26FN3O4S/c30-25-12-5-4-8-22(25)20-37-24-11-6-7-21(17-24)18-26-28(35)33(29(36)38-26)19-27(34)32-15-13-31(14-16-32)23-9-2-1-3-10-23/h1-12,17-18H,13-16,19-20H2/b26-18+.

What are the key properties of (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126024766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).