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

C21H15NO2S2 — CID 6196458

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

(5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 6196458) has the molecular formula C21H15NO2S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 6196458
• Molecular Formula: C21H15NO2S2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.05
• IUPAC Name: (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: O=C1S/C(=C/c2ccc(-c3ccccc3)o2)C(=S)N1Cc1ccccc1
• InChI: InChI=1S/C21H15NO2S2/c23-21-22(14-15-7-3-1-4-8-15)20(25)19(26-21)13-17-11-12-18(24-17)16-9-5-2-6-10-16/h1-13H,14H2/b19-13+
• InChIKey: JRHAMYHJACPXII-CPNJWEJPSA-N
• XLogP: 5.98
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 6196458) is (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1S/C(=C/c2ccc(-c3ccccc3)o2)C(=S)N1Cc1ccccc1.

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

The InChIKey is JRHAMYHJACPXII-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H15NO2S2/c23-21-22(14-15-7-3-1-4-8-15)20(25)19(26-21)13-17-11-12-18(24-17)16-9-5-2-6-10-16/h1-13H,14H2/b19-13+.

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

(5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 377.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 6196458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).