(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H17FINO4S — CID 126100681

About (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126100681) has the molecular formula C20H17FINO4S and a molecular weight of 513.33 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126100681
• Molecular Formula: C20H17FINO4S
• Molecular Weight: 513.33 g/mol
• Exact Mass: 512.99
• IUPAC Name: (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C20H17FINO4S/c1-3-23-19(24)17(28-20(23)25)10-13-8-15(22)18(16(9-13)26-2)27-11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10+
• InChIKey: DCUOQZKNCFRUMD-LICLKQGHSA-N
• XLogP: 5.07
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.33
LogP ≤ 5	5.07
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-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126100681) is (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C1=O.

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

The InChIKey is DCUOQZKNCFRUMD-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17FINO4S/c1-3-23-19(24)17(28-20(23)25)10-13-8-15(22)18(16(9-13)26-2)27-11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10+.

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

(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 513.33 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126100681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).