(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19NO2S2 — CID 5286971

About (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5286971) has the molecular formula C24H19NO2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5286971
• Molecular Formula: C24H19NO2S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.09
• IUPAC Name: (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2OCc2ccccc2)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C24H19NO2S2/c26-23-22(29-24(28)25(23)16-18-9-3-1-4-10-18)15-20-13-7-8-14-21(20)27-17-19-11-5-2-6-12-19/h1-15H,16-17H2/b22-15+
• InChIKey: BSAGUZDIUOBWEV-PXLXIMEGSA-N
• XLogP: 5.67
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5286971) is (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2OCc2ccccc2)SC(=S)N1Cc1ccccc1.

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

The InChIKey is BSAGUZDIUOBWEV-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H19NO2S2/c26-23-22(29-24(28)25(23)16-18-9-3-1-4-10-18)15-20-13-7-8-14-21(20)27-17-19-11-5-2-6-12-19/h1-15H,16-17H2/b22-15+.

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

(5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5286971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).