ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H21BrFNO6S — CID 126054580

About ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126054580) has the molecular formula C23H21BrFNO6S and a molecular weight of 538.39 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126054580
• Molecular Formula: C23H21BrFNO6S
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.03
• IUPAC Name: ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O
• InChI: InChI=1S/C23H21BrFNO6S/c1-3-30-18-9-15(10-20-22(28)26(23(29)33-20)12-21(27)31-4-2)16(24)11-19(18)32-13-14-7-5-6-8-17(14)25/h5-11H,3-4,12-13H2,1-2H3/b20-10+
• InChIKey: QTPKRGMHDIJUFI-KEBDBYFISA-N
• XLogP: 5.17
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126054580) is ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cc(OCC)c(OCc3ccccc3F)cc2Br)C1=O.

What is the InChIKey of ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is QTPKRGMHDIJUFI-KEBDBYFISA-N. The full InChI is InChI=1S/C23H21BrFNO6S/c1-3-30-18-9-15(10-20-22(28)26(23(29)33-20)12-21(27)31-4-2)16(24)11-19(18)32-13-14-7-5-6-8-17(14)25/h5-11H,3-4,12-13H2,1-2H3/b20-10+.

What are the key properties of ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 538.39 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126054580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).