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

C21H13N3O6S2 — CID 50872301

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

(5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872301) has the molecular formula C21H13N3O6S2 and a molecular weight of 467.48 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872301
• Molecular Formula: C21H13N3O6S2
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.02
• IUPAC Name: (5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C21H13N3O6S2/c1-12-9-15(24(28)29)5-7-17(12)18-8-6-16(30-18)11-19-20(25)22(21(31)32-19)13-3-2-4-14(10-13)23(26)27/h2-11H,1H3/b19-11+
• InChIKey: WYRKYFMRAVFIAE-YBFXNURJSA-N
• XLogP: 5.48
• TPSA: 119.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872301) is (5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is WYRKYFMRAVFIAE-YBFXNURJSA-N. The full InChI is InChI=1S/C21H13N3O6S2/c1-12-9-15(24(28)29)5-7-17(12)18-8-6-16(30-18)11-19-20(25)22(21(31)32-19)13-3-2-4-14(10-13)23(26)27/h2-11H,1H3/b19-11+.

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

(5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 467.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).