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

C26H20BrNO4S2 — CID 19197747

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

2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197747) has the molecular formula C26H20BrNO4S2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197747
• Molecular Formula: C26H20BrNO4S2
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.00
• IUPAC Name: 2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: Cc1ccccc1COc1ccc(Br)cc1/C=C1/SC(=S)N(C(C(=O)O)c2ccccc2)C1=O
• InChI: InChI=1S/C26H20BrNO4S2/c1-16-7-5-6-10-18(16)15-32-21-12-11-20(27)13-19(21)14-22-24(29)28(26(33)34-22)23(25(30)31)17-8-3-2-4-9-17/h2-14,23H,15H2,1H3,(H,30,31)/b22-14+
• InChIKey: UEMOYJBKUSZHFY-HYARGMPZSA-N
• XLogP: 6.36
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197747) is 2-[(5E)-5-[[5-bromo-2-[(2-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-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is Cc1ccccc1COc1ccc(Br)cc1/C=C1/SC(=S)N(C(C(=O)O)c2ccccc2)C1=O.

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

The InChIKey is UEMOYJBKUSZHFY-HYARGMPZSA-N. The full InChI is InChI=1S/C26H20BrNO4S2/c1-16-7-5-6-10-18(16)15-32-21-12-11-20(27)13-19(21)14-22-24(29)28(26(33)34-22)23(25(30)31)17-8-3-2-4-9-17/h2-14,23H,15H2,1H3,(H,30,31)/b22-14+.

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

2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 554.49 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).