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

C25H19NO3S2 — CID 143505158

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

(5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 143505158) has the molecular formula C25H19NO3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 143505158
• Molecular Formula: C25H19NO3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.08
• IUPAC Name: (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)S/C1=C/c1cc(-c2ccc3c(c2)CCO3)ccc1OCc1ccccc1
• InChI: InChI=1S/C25H19NO3S2/c27-24-23(31-25(30)26-24)14-20-13-18(17-6-8-21-19(12-17)10-11-28-21)7-9-22(20)29-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,26,27,30)/b23-14+
• InChIKey: SMOPYGQFRRDZGF-OEAKJJBVSA-N
• XLogP: 5.36
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 143505158) is (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cc(-c2ccc3c(c2)CCO3)ccc1OCc1ccccc1.

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

The InChIKey is SMOPYGQFRRDZGF-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H19NO3S2/c27-24-23(31-25(30)26-24)14-20-13-18(17-6-8-21-19(12-17)10-11-28-21)7-9-22(20)29-15-16-4-2-1-3-5-16/h1-9,12-14H,10-11,15H2,(H,26,27,30)/b23-14+.

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

(5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylmethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 143505158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).