5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C23H16Br2N2O3S — CID 4162355

About 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4162355) has the molecular formula C23H16Br2N2O3S and a molecular weight of 560.27 g/mol. Its IUPAC name is 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 4162355
• Molecular Formula: C23H16Br2N2O3S
• Molecular Weight: 560.27 g/mol
• Exact Mass: 557.92
• IUPAC Name: 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C23H16Br2N2O3S/c1-30-17-12-14(19(24)20(25)21(17)28)13-18-22(29)27(16-10-6-3-7-11-16)23(31-18)26-15-8-4-2-5-9-15/h2-13,28H,1H3/b18-13?,26-23-
• InChIKey: SZMDEBCBDFUOEH-PSLYGIILSA-N
• XLogP: 6.73
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.27
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 4162355) is 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)c(Br)c1O.

What is the InChIKey of 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is SZMDEBCBDFUOEH-PSLYGIILSA-N. The full InChI is InChI=1S/C23H16Br2N2O3S/c1-30-17-12-14(19(24)20(25)21(17)28)13-18-22(29)27(16-10-6-3-7-11-16)23(31-18)26-15-8-4-2-5-9-15/h2-13,28H,1H3/b18-13?,26-23-.

What are the key properties of 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 560.27 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4162355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).