(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C21H19FINO5S — CID 126061000

About (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126061000) has the molecular formula C21H19FINO5S and a molecular weight of 543.35 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126061000
• Molecular Formula: C21H19FINO5S
• Molecular Weight: 543.35 g/mol
• Exact Mass: 543.00
• IUPAC Name: (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1c(I)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC
• InChI: InChI=1S/C21H19FINO5S/c1-3-28-19-16(23)10-13(11-17(19)27-2)12-18-20(25)24(21(26)30-18)8-9-29-15-6-4-14(22)5-7-15/h4-7,10-12H,3,8-9H2,1-2H3/b18-12-
• InChIKey: TUYCJIBQKFWKQD-PDGQHHTCSA-N
• XLogP: 4.95
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.35
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126061000) is (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is CCOc1c(I)cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC.

What is the InChIKey of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is TUYCJIBQKFWKQD-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H19FINO5S/c1-3-28-19-16(23)10-13(11-17(19)27-2)12-18-20(25)24(21(26)30-18)8-9-29-15-6-4-14(22)5-7-15/h4-7,10-12H,3,8-9H2,1-2H3/b18-12-.

What are the key properties of (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 543.35 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126061000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).