(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H16ClFINO4S — CID 124640604

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124640604) has the molecular formula C20H16ClFINO4S and a molecular weight of 547.77 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124640604
• Molecular Formula: C20H16ClFINO4S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 546.95
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C20H16ClFINO4S/c1-3-28-18-15(23)7-11(8-16(18)27-2)9-17-19(25)24(20(26)29-17)10-12-13(21)5-4-6-14(12)22/h4-9H,3,10H2,1-2H3/b17-9+
• InChIKey: PWBJQULHQVSHGN-RQZCQDPDSA-N
• XLogP: 5.73
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124640604) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OC.

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

The InChIKey is PWBJQULHQVSHGN-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H16ClFINO4S/c1-3-28-18-15(23)7-11(8-16(18)27-2)9-17-19(25)24(20(26)29-17)10-12-13(21)5-4-6-14(12)22/h4-9H,3,10H2,1-2H3/b17-9+.

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 547.77 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124640604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).