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

C22H15ClFNO4S — CID 126180638

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

(5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126180638) has the molecular formula C22H15ClFNO4S and a molecular weight of 443.88 g/mol. Its IUPAC name is (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126180638
• Molecular Formula: C22H15ClFNO4S
• Molecular Weight: 443.88 g/mol
• Exact Mass: 443.04
• IUPAC Name: (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)o1
• InChI: InChI=1S/C22H15ClFNO4S/c1-28-18-8-6-14(23)10-16(18)19-9-7-15(29-19)11-20-21(26)25(22(27)30-20)12-13-4-2-3-5-17(13)24/h2-11H,12H2,1H3/b20-11+
• InChIKey: TUUUAKOEJILMLB-RGVLZGJSSA-N
• XLogP: 5.98
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.88
LogP ≤ 5	5.98
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-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126180638) is (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Cl)cc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)o1.

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

The InChIKey is TUUUAKOEJILMLB-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H15ClFNO4S/c1-28-18-8-6-14(23)10-16(18)19-9-7-15(29-19)11-20-21(26)25(22(27)30-20)12-13-4-2-3-5-17(13)24/h2-11H,12H2,1H3/b20-11+.

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

(5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.88 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126180638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).