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

C21H15NO2S2 — CID 2297277

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

(5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2297277) has the molecular formula C21H15NO2S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2297277
• Molecular Formula: C21H15NO2S2
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.05
• IUPAC Name: (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S
• InChI: InChI=1S/C21H15NO2S2/c1-14-7-5-6-10-17(14)22-20(23)19(26-21(22)25)13-16-11-12-18(24-16)15-8-3-2-4-9-15/h2-13H,1H3/b19-13+
• InChIKey: IPXQJCNNAPOAHV-CPNJWEJPSA-N
• XLogP: 5.66
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	5.66
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-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2297277) is (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S.

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

The InChIKey is IPXQJCNNAPOAHV-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H15NO2S2/c1-14-7-5-6-10-17(14)22-20(23)19(26-21(22)25)13-16-11-12-18(24-16)15-8-3-2-4-9-15/h2-13H,1H3/b19-13+.

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

(5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2297277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).