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

C25H20Br2N2O2S — CID 135449372

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

5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135449372) has the molecular formula C25H20Br2N2O2S and a molecular weight of 572.32 g/mol. Its IUPAC name is 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135449372
• Molecular Formula: C25H20Br2N2O2S
• Molecular Weight: 572.32 g/mol
• Exact Mass: 569.96
• IUPAC Name: 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(/N=C2\NC(=O)C(=Cc3cc(Br)c(OCc4ccccc4)c(Br)c3)S2)c1
• InChI: InChI=1S/C25H20Br2N2O2S/c1-15-8-16(2)10-19(9-15)28-25-29-24(30)22(32-25)13-18-11-20(26)23(21(27)12-18)31-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,28,29,30)
• InChIKey: HGHUVNHGNQPSHG-UHFFFAOYSA-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 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135449372) is 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cc(C)cc(/N=C2\NC(=O)C(=Cc3cc(Br)c(OCc4ccccc4)c(Br)c3)S2)c1.

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

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

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

5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-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 5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135449372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).