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

C24H16Br2ClNO3S — CID 126225223

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

(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126225223) has the molecular formula C24H16Br2ClNO3S and a molecular weight of 593.72 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126225223
• Molecular Formula: C24H16Br2ClNO3S
• Molecular Weight: 593.72 g/mol
• Exact Mass: 590.89
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2c(Br)cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)c1
• InChI: InChI=1S/C24H16Br2ClNO3S/c1-14-4-2-5-15(8-14)13-31-22-19(25)9-16(10-20(22)26)11-21-23(29)28(24(30)32-21)18-7-3-6-17(27)12-18/h2-12H,13H2,1H3/b21-11+
• InChIKey: ZSSFFTCCGJQSBS-SRZZPIQSSA-N
• XLogP: 7.99
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126225223) is (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2c(Br)cc(/C=C3/SC(=O)N(c4cccc(Cl)c4)C3=O)cc2Br)c1.

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

The InChIKey is ZSSFFTCCGJQSBS-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H16Br2ClNO3S/c1-14-4-2-5-15(8-14)13-31-22-19(25)9-16(10-20(22)26)11-21-23(29)28(24(30)32-21)18-7-3-6-17(27)12-18/h2-12H,13H2,1H3/b21-11+.

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

(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 593.72 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126225223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).