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

C25H20Br2N2O3S — CID 4592640

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

3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4592640) has the molecular formula C25H20Br2N2O3S and a molecular weight of 588.32 g/mol. Its IUPAC name is 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4592640
• Molecular Formula: C25H20Br2N2O3S
• Molecular Weight: 588.32 g/mol
• Exact Mass: 585.96
• IUPAC Name: 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(Br)c(Br)c1O
• InChI: InChI=1S/C25H20Br2N2O3S/c1-32-19-12-18(21(26)22(27)23(19)30)13-20-24(31)29(15-17-10-6-3-7-11-17)25(33-20)28-14-16-8-4-2-5-9-16/h2-13,30H,14-15H2,1H3/b20-13?,28-25-
• InChIKey: UANSBQHOEUOQET-AUMZRQHYSA-N
• XLogP: 6.60
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.32
LogP ≤ 5	6.60
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 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4592640) is 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(Br)c(Br)c1O.

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

The InChIKey is UANSBQHOEUOQET-AUMZRQHYSA-N. The full InChI is InChI=1S/C25H20Br2N2O3S/c1-32-19-12-18(21(26)22(27)23(19)30)13-20-24(31)29(15-17-10-6-3-7-11-17)25(33-20)28-14-16-8-4-2-5-9-16/h2-13,30H,14-15H2,1H3/b20-13?,28-25-.

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

3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 588.32 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-benzylimino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4592640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).