(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

C25H20Br2N2O2S — CID 137089480

About (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137089480) has the molecular formula C25H20Br2N2O2S and a molecular weight of 572.32 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137089480
• Molecular Formula: C25H20Br2N2O2S
• Molecular Weight: 572.32 g/mol
• Exact Mass: 569.96
• IUPAC Name: (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCc4ccccc4)c(Br)c3)S2)c(C)c1
• InChI: InChI=1S/C25H20Br2N2O2S/c1-15-8-9-21(16(2)10-15)28-25-29-24(30)22(32-25)13-18-11-19(26)23(20(27)12-18)31-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13+
• InChIKey: ADKFSVKPCJSVGF-LPYMAVHISA-N
• XLogP: 7.30
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.32
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137089480) is (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCc4ccccc4)c(Br)c3)S2)c(C)c1.

What is the InChIKey of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is ADKFSVKPCJSVGF-LPYMAVHISA-N. The full InChI is InChI=1S/C25H20Br2N2O2S/c1-15-8-9-21(16(2)10-15)28-25-29-24(30)22(32-25)13-18-11-19(26)23(20(27)12-18)31-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13+.

What are the key properties of (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 572.32 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137089480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).