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

C21H13FN2O4S2 — CID 50872302

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

(5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872302) has the molecular formula C21H13FN2O4S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872302
• Molecular Formula: C21H13FN2O4S2
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.03
• IUPAC Name: (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)o1
• InChI: InChI=1S/C21H13FN2O4S2/c1-12-9-15(24(26)27)5-7-17(12)18-8-6-16(28-18)11-19-20(25)23(21(29)30-19)14-4-2-3-13(22)10-14/h2-11H,1H3/b19-11+
• InChIKey: JCMUOVFCKGPBKP-YBFXNURJSA-N
• XLogP: 5.71
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	5.71
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-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872302) is (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)o1.

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

The InChIKey is JCMUOVFCKGPBKP-YBFXNURJSA-N. The full InChI is InChI=1S/C21H13FN2O4S2/c1-12-9-15(24(26)27)5-7-17(12)18-8-6-16(28-18)11-19-20(25)23(21(29)30-19)14-4-2-3-13(22)10-14/h2-11H,1H3/b19-11+.

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

(5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-fluorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).