(5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H14N2O5S — CID 18836750

About (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18836750) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18836750
• Molecular Formula: C21H14N2O5S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.06
• IUPAC Name: (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(N2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1
• InChI: InChI=1S/C21H14N2O5S/c1-13-3-2-4-16(11-13)22-20(24)19(29-21(22)25)12-17-9-10-18(28-17)14-5-7-15(8-6-14)23(26)27/h2-12H,1H3/b19-12+
• InChIKey: BINZGZFFKLNVCU-XDHOZWIPSA-N
• XLogP: 5.40
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18836750) is (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(N2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)c1.

What is the InChIKey of (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BINZGZFFKLNVCU-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-13-3-2-4-16(11-13)22-20(24)19(29-21(22)25)12-17-9-10-18(28-17)14-5-7-15(8-6-14)23(26)27/h2-12H,1H3/b19-12+.

What are the key properties of (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 406.42 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 (5E)-3-(3-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18836750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).