(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one

C20H11Cl2N3O4S — CID 137130294

About (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137130294) has the molecular formula C20H11Cl2N3O4S and a molecular weight of 460.30 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137130294
• Molecular Formula: C20H11Cl2N3O4S
• Molecular Weight: 460.30 g/mol
• Exact Mass: 458.98
• IUPAC Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C20H11Cl2N3O4S/c21-12-2-4-13(5-3-12)23-20-24-19(26)18(30-20)10-14-6-8-17(29-14)11-1-7-15(22)16(9-11)25(27)28/h1-10H,(H,23,24,26)/b18-10+
• InChIKey: HADMWWOFPQJQGA-VCHYOVAHSA-N
• XLogP: 6.05
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.30
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 137130294) is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.

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

The InChIKey is HADMWWOFPQJQGA-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4S/c21-12-2-4-13(5-3-12)23-20-24-19(26)18(30-20)10-14-6-8-17(29-14)11-1-7-15(22)16(9-11)25(27)28/h1-10H,(H,23,24,26)/b18-10+.

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

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 460.30 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137130294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).