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

C22H14ClFN2O5S — CID 124667837

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667837) has the molecular formula C22H14ClFN2O5S and a molecular weight of 472.88 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667837
• Molecular Formula: C22H14ClFN2O5S
• Molecular Weight: 472.88 g/mol
• Exact Mass: 472.03
• IUPAC Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H14ClFN2O5S/c1-12-2-6-16(18(8-12)26(29)30)19-7-5-15(31-19)10-20-21(27)25(22(28)32-20)11-13-3-4-14(24)9-17(13)23/h2-10H,11H2,1H3/b20-10+
• InChIKey: GQAVVUFUSIZHJQ-KEBDBYFISA-N
• XLogP: 6.19
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.88
LogP ≤ 5	6.19
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-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667837) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4Cl)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is GQAVVUFUSIZHJQ-KEBDBYFISA-N. The full InChI is InChI=1S/C22H14ClFN2O5S/c1-12-2-6-16(18(8-12)26(29)30)19-7-5-15(31-19)10-20-21(27)25(22(28)32-20)11-13-3-4-14(24)9-17(13)23/h2-10H,11H2,1H3/b20-10+.

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.88 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).