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

C22H12Cl2N2O6S — CID 126279983

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

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126279983) has the molecular formula C22H12Cl2N2O6S and a molecular weight of 503.32 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126279983
• Molecular Formula: C22H12Cl2N2O6S
• Molecular Weight: 503.32 g/mol
• Exact Mass: 501.98
• IUPAC Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H12Cl2N2O6S/c23-14-4-1-12(2-5-14)18(27)11-25-21(28)20(33-22(25)29)10-15-6-8-19(32-15)13-3-7-16(24)17(9-13)26(30)31/h1-10H,11H2/b20-10+
• InChIKey: LQCGJNVTCPJFKC-KEBDBYFISA-N
• XLogP: 6.08
• TPSA: 110.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.32
LogP ≤ 5	6.08
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)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126279983) is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O)c1ccc(Cl)cc1.

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

The InChIKey is LQCGJNVTCPJFKC-KEBDBYFISA-N. The full InChI is InChI=1S/C22H12Cl2N2O6S/c23-14-4-1-12(2-5-14)18(27)11-25-21(28)20(33-22(25)29)10-15-6-8-19(32-15)13-3-7-16(24)17(9-13)26(30)31/h1-10H,11H2/b20-10+.

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

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.32 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126279983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).