3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C26H20N4O2S2 — CID 1210495

About 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1210495) has the molecular formula C26H20N4O2S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 1210495
• Molecular Formula: C26H20N4O2S2
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.10
• IUPAC Name: 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(Sc3ncccn3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C26H20N4O2S2/c31-24-22(16-21-12-13-23(32-21)34-25-27-14-7-15-28-25)33-26(29-17-19-8-3-1-4-9-19)30(24)18-20-10-5-2-6-11-20/h1-16H,17-18H2/b22-16?,29-26-
• InChIKey: IUHIZZALYBMSOJ-MQHLRHHASA-N
• XLogP: 5.89
• TPSA: 71.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 1210495) is 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Sc3ncccn3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is IUHIZZALYBMSOJ-MQHLRHHASA-N. The full InChI is InChI=1S/C26H20N4O2S2/c31-24-22(16-21-12-13-23(32-21)34-25-27-14-7-15-28-25)33-26(29-17-19-8-3-1-4-9-19)30(24)18-20-10-5-2-6-11-20/h1-16H,17-18H2/b22-16?,29-26-.

What are the key properties of 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 484.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-benzylimino-5-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1210495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).