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

C20H11FN2O4S2 — CID 3117421

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

3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3117421) has the molecular formula C20H11FN2O4S2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3117421
• Molecular Formula: C20H11FN2O4S2
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.01
• IUPAC Name: 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1c1cccc(F)c1
• InChI: InChI=1S/C20H11FN2O4S2/c21-13-4-2-5-14(10-13)22-19(24)18(29-20(22)28)11-16-7-8-17(27-16)12-3-1-6-15(9-12)23(25)26/h1-11H
• InChIKey: VTQLZGLULGXXFO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	5.40
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 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3117421) is 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=S)N1c1cccc(F)c1.

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

The InChIKey is VTQLZGLULGXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2O4S2/c21-13-4-2-5-14(10-13)22-19(24)18(29-20(22)28)11-16-7-8-17(27-16)12-3-1-6-15(9-12)23(25)26/h1-11H.

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

3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 426.45 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3117421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).