2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C28H24BrNO5S2 — CID 19197683

About 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197683) has the molecular formula C28H24BrNO5S2 and a molecular weight of 598.54 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197683
• Molecular Formula: C28H24BrNO5S2
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.03
• IUPAC Name: 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C28H24BrNO5S2/c1-3-34-22-14-19(13-21(29)25(22)35-16-18-9-7-8-17(2)12-18)15-23-26(31)30(28(36)37-23)24(27(32)33)20-10-5-4-6-11-20/h4-15,24H,3,16H2,1-2H3,(H,32,33)/b23-15+
• InChIKey: ANWCXXYGBSLMJF-HZHRSRAPSA-N
• XLogP: 6.76
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197683) is 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCOc1cc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc(Br)c1OCc1cccc(C)c1.

What is the InChIKey of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The InChIKey is ANWCXXYGBSLMJF-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H24BrNO5S2/c1-3-34-22-14-19(13-21(29)25(22)35-16-18-9-7-8-17(2)12-18)15-23-26(31)30(28(36)37-23)24(27(32)33)20-10-5-4-6-11-20/h4-15,24H,3,16H2,1-2H3,(H,32,33)/b23-15+.

What are the key properties of 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 598.54 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).