(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H15ClFNO4S — CID 124640805

About (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124640805) has the molecular formula C23H15ClFNO4S and a molecular weight of 455.89 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640805
• Molecular Formula: C23H15ClFNO4S
• Molecular Weight: 455.89 g/mol
• Exact Mass: 455.04
• IUPAC Name: (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1
• InChI: InChI=1S/C23H15ClFNO4S/c1-13(27)14-5-7-15(8-6-14)20-10-9-16(30-20)11-21-22(28)26(23(29)31-21)12-17-18(24)3-2-4-19(17)25/h2-11H,12H2,1H3/b21-11+
• InChIKey: QRILBJGPXHXUCE-SRZZPIQSSA-N
• XLogP: 6.18
• TPSA: 67.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.89
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124640805) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)o2)cc1.

What is the InChIKey of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is QRILBJGPXHXUCE-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H15ClFNO4S/c1-13(27)14-5-7-15(8-6-14)20-10-9-16(30-20)11-21-22(28)26(23(29)31-21)12-17-18(24)3-2-4-19(17)25/h2-11H,12H2,1H3/b21-11+.

What are the key properties of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.89 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).