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

C22H13ClN2O6S — CID 126346739

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

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126346739) has the molecular formula C22H13ClN2O6S and a molecular weight of 468.87 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126346739
• Molecular Formula: C22H13ClN2O6S
• Molecular Weight: 468.87 g/mol
• Exact Mass: 468.02
• IUPAC Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H13ClN2O6S/c23-15-6-4-13(5-7-15)18(26)12-24-21(27)20(32-22(24)28)11-17-8-9-19(31-17)14-2-1-3-16(10-14)25(29)30/h1-11H,12H2/b20-11+
• InChIKey: ABJLDBDDAUSODJ-RGVLZGJSSA-N
• XLogP: 5.43
• TPSA: 110.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126346739) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O)c1ccc(Cl)cc1.

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

The InChIKey is ABJLDBDDAUSODJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H13ClN2O6S/c23-15-6-4-13(5-7-15)18(26)12-24-21(27)20(32-22(24)28)11-17-8-9-19(31-17)14-2-1-3-16(10-14)25(29)30/h1-11H,12H2/b20-11+.

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

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 468.87 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).