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

C22H16N2O4S2 — CID 4514732

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

3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514732) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4514732
• Molecular Formula: C22H16N2O4S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.06
• IUPAC Name: 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)c(N2C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)c1
• InChI: InChI=1S/C22H16N2O4S2/c1-13-7-8-14(2)18(11-13)23-21(25)20(30-22(23)29)12-15-9-10-19(28-15)16-5-3-4-6-17(16)24(26)27/h3-12H,1-2H3
• InChIKey: VIKUCNZIQWHQGC-UHFFFAOYSA-N
• XLogP: 5.88
• 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	436.51
LogP ≤ 5	5.88
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-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514732) is 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)c(N2C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)c1.

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

The InChIKey is VIKUCNZIQWHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c1-13-7-8-14(2)18(11-13)23-21(25)20(30-22(23)29)12-15-9-10-19(28-15)16-5-3-4-6-17(16)24(26)27/h3-12H,1-2H3.

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

3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.51 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).