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

C31H26FNO5S — CID 126059784

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

(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126059784) has the molecular formula C31H26FNO5S and a molecular weight of 543.62 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126059784
• Molecular Formula: C31H26FNO5S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.15
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H26FNO5S/c1-2-36-28-18-21(10-15-27(28)38-20-23-8-5-7-22-6-3-4-9-26(22)23)19-29-30(34)33(31(35)39-29)16-17-37-25-13-11-24(32)12-14-25/h3-15,18-19H,2,16-17,20H2,1H3/b29-19-
• InChIKey: JKWNMBAOJSWYSD-CEUNXORHSA-N
• XLogP: 7.07
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126059784) is (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCc1cccc2ccccc12.

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

The InChIKey is JKWNMBAOJSWYSD-CEUNXORHSA-N. The full InChI is InChI=1S/C31H26FNO5S/c1-2-36-28-18-21(10-15-27(28)38-20-23-8-5-7-22-6-3-4-9-26(22)23)19-29-30(34)33(31(35)39-29)16-17-37-25-13-11-24(32)12-14-25/h3-15,18-19H,2,16-17,20H2,1H3/b29-19-.

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

(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 543.62 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126059784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).