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

C20H12N2O4S2 — CID 50872849

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

(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872849) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872849
• Molecular Formula: C20H12N2O4S2
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.02
• IUPAC Name: (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccccc3)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H12N2O4S2/c23-19-18(12-16-10-11-17(26-16)13-4-2-1-3-5-13)28-20(27)21(19)14-6-8-15(9-7-14)22(24)25/h1-12H/b18-12+
• InChIKey: QDPRTNDWURKLPB-LDADJPATSA-N
• XLogP: 5.26
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872849) is (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccccc3)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is QDPRTNDWURKLPB-LDADJPATSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c23-19-18(12-16-10-11-17(26-16)13-4-2-1-3-5-13)28-20(27)21(19)14-6-8-15(9-7-14)22(24)25/h1-12H/b18-12+.

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

(5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.46 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-nitrophenyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).