(5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H19N3O2S2 — CID 135635225

About (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135635225) has the molecular formula C27H19N3O2S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 135635225
• Molecular Formula: C27H19N3O2S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.09
• IUPAC Name: (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(/N=N/c3cccc4ccccc34)ccc2O)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C27H19N3O2S2/c31-24-14-13-21(28-29-23-12-6-10-19-9-4-5-11-22(19)23)15-20(24)16-25-26(32)30(27(33)34-25)17-18-7-2-1-3-8-18/h1-16,31H,17H2/b25-16+,29-28+
• InChIKey: BHWGJBZFEWPTIQ-IDEODVPUSA-N
• XLogP: 7.36
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135635225) is (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(/N=N/c3cccc4ccccc34)ccc2O)SC(=S)N1Cc1ccccc1.

What is the InChIKey of (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is BHWGJBZFEWPTIQ-IDEODVPUSA-N. The full InChI is InChI=1S/C27H19N3O2S2/c31-24-14-13-21(28-29-23-12-6-10-19-9-4-5-11-22(19)23)15-20(24)16-25-26(32)30(27(33)34-25)17-18-7-2-1-3-8-18/h1-16,31H,17H2/b25-16+,29-28+.

What are the key properties of (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.60 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135635225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).