(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C30H23FINO5S — CID 126057265

About (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126057265) has the molecular formula C30H23FINO5S and a molecular weight of 655.49 g/mol. Its IUPAC name is (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126057265
• Molecular Formula: C30H23FINO5S
• Molecular Weight: 655.49 g/mol
• Exact Mass: 655.03
• IUPAC Name: (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H23FINO5S/c1-36-26-16-19(15-25(32)28(26)38-18-21-7-4-6-20-5-2-3-8-24(20)21)17-27-29(34)33(30(35)39-27)13-14-37-23-11-9-22(31)10-12-23/h2-12,15-17H,13-14,18H2,1H3/b27-17-
• InChIKey: BEKUSLXSFSXSCD-PKAZHMFMSA-N
• XLogP: 7.29
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.49
LogP ≤ 5	7.29
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)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126057265) is (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is BEKUSLXSFSXSCD-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H23FINO5S/c1-36-26-16-19(15-25(32)28(26)38-18-21-7-4-6-20-5-2-3-8-24(20)21)17-27-29(34)33(30(35)39-27)13-14-37-23-11-9-22(31)10-12-23/h2-12,15-17H,13-14,18H2,1H3/b27-17-.

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

(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 655.49 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126057265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).