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

C20H11ClN2O5S — CID 50871007

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

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 50871007) has the molecular formula C20H11ClN2O5S and a molecular weight of 426.84 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 50871007
• Molecular Formula: C20H11ClN2O5S
• Molecular Weight: 426.84 g/mol
• Exact Mass: 426.01
• IUPAC Name: (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C20H11ClN2O5S/c21-16-8-6-13(23(26)27)10-15(16)17-9-7-14(28-17)11-18-19(24)22(20(25)29-18)12-4-2-1-3-5-12/h1-11H/b18-11+
• InChIKey: OWNWJJZDAWGNSU-WOJGMQOQSA-N
• XLogP: 5.75
• 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	426.84
LogP ≤ 5	5.75
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)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 50871007) is (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccccc1.

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

The InChIKey is OWNWJJZDAWGNSU-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H11ClN2O5S/c21-16-8-6-13(23(26)27)10-15(16)17-9-7-14(28-17)11-18-19(24)22(20(25)29-18)12-4-2-1-3-5-12/h1-11H/b18-11+.

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

(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 426.84 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50871007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).