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

C21H14N2O5S — CID 1316130

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

(5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1316130) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1316130
• Molecular Formula: C21H14N2O5S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.06
• IUPAC Name: (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H14N2O5S/c24-20-19(12-17-9-10-18(28-17)15-6-2-1-3-7-15)29-21(25)22(20)13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2/b19-12+
• InChIKey: GFGSDDNPEJBMRZ-XDHOZWIPSA-N
• XLogP: 5.09
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	5.09
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-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1316130) is (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N1Cc1cccc([N+](=O)[O-])c1.

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

The InChIKey is GFGSDDNPEJBMRZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14N2O5S/c24-20-19(12-17-9-10-18(28-17)15-6-2-1-3-7-15)29-21(25)22(20)13-14-5-4-8-16(11-14)23(26)27/h1-12H,13H2/b19-12+.

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

(5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 406.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1316130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).