(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H17F2I2NO4S — CID 126059717

About (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126059717) has the molecular formula C25H17F2I2NO4S and a molecular weight of 719.29 g/mol. Its IUPAC name is (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126059717
• Molecular Formula: C25H17F2I2NO4S
• Molecular Weight: 719.29 g/mol
• Exact Mass: 718.89
• IUPAC Name: (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C(=O)N1CCOc1ccc(F)cc1
• InChI: InChI=1S/C25H17F2I2NO4S/c26-17-3-1-15(2-4-17)14-34-23-20(28)11-16(12-21(23)29)13-22-24(31)30(25(32)35-22)9-10-33-19-7-5-18(27)6-8-19/h1-8,11-13H,9-10,14H2/b22-13-
• InChIKey: OFCZUCVCRNLINO-XKZIYDEJSA-N
• XLogP: 6.87
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.29
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126059717) is (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C(=O)N1CCOc1ccc(F)cc1.

What is the InChIKey of (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is OFCZUCVCRNLINO-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H17F2I2NO4S/c26-17-3-1-15(2-4-17)14-34-23-20(28)11-16(12-21(23)29)13-22-24(31)30(25(32)35-22)9-10-33-19-7-5-18(27)6-8-19/h1-8,11-13H,9-10,14H2/b22-13-.

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

(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 719.29 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126059717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).