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

C26H21BrN2O4S2 — CID 19200733

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

4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200733) has the molecular formula C26H21BrN2O4S2 and a molecular weight of 569.50 g/mol. Its IUPAC name is 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 19200733
• Molecular Formula: C26H21BrN2O4S2
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.01
• IUPAC Name: 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C26H21BrN2O4S2/c1-16-4-3-5-18(12-16)15-33-21-11-6-17(13-22(21)32-2)14-23-25(31)29(26(34)35-23)28-24(30)19-7-9-20(27)10-8-19/h3-14H,15H2,1-2H3,(H,28,30)/b23-14+
• InChIKey: QYHFEJBKJXOXNS-OEAKJJBVSA-N
• XLogP: 5.89
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	5.89
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 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200733) is 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)ccc1OCc1cccc(C)c1.

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

The InChIKey is QYHFEJBKJXOXNS-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21BrN2O4S2/c1-16-4-3-5-18(12-16)15-33-21-11-6-17(13-22(21)32-2)14-23-25(31)29(26(34)35-23)28-24(30)19-7-9-20(27)10-8-19/h3-14H,15H2,1-2H3,(H,28,30)/b23-14+.

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

4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 569.50 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).