(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C23H14BrClFNO3S — CID 50870836

About (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 50870836) has the molecular formula C23H14BrClFNO3S and a molecular weight of 518.79 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 50870836
• Molecular Formula: C23H14BrClFNO3S
• Molecular Weight: 518.79 g/mol
• Exact Mass: 516.96
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1c1cccc(Cl)c1
• InChI: InChI=1S/C23H14BrClFNO3S/c24-16-6-9-20(30-13-14-4-7-18(26)8-5-14)15(10-16)11-21-22(28)27(23(29)31-21)19-3-1-2-17(25)12-19/h1-12H,13H2/b21-11+
• InChIKey: PESVMLHSFAPDFG-SRZZPIQSSA-N
• XLogP: 7.06
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.79
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 50870836) is (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1c1cccc(Cl)c1.

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

The InChIKey is PESVMLHSFAPDFG-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H14BrClFNO3S/c24-16-6-9-20(30-13-14-4-7-18(26)8-5-14)15(10-16)11-21-22(28)27(23(29)31-21)19-3-1-2-17(25)12-19/h1-12H,13H2/b21-11+.

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

(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 518.79 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50870836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).