(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C30H23NO5S — CID 126229820

About (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126229820) has the molecular formula C30H23NO5S and a molecular weight of 509.58 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126229820
• Molecular Formula: C30H23NO5S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.13
• IUPAC Name: (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H23NO5S/c1-35-27-16-20(14-15-26(27)36-19-23-12-7-11-21-8-5-6-13-24(21)23)17-28-29(33)31(30(34)37-28)18-25(32)22-9-3-2-4-10-22/h2-17H,18-19H2,1H3/b28-17+
• InChIKey: GMYDFNKNZXICEL-OGLMXYFKSA-N
• XLogP: 6.35
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	6.35
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 (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126229820) is (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1cccc2ccccc12.

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

The InChIKey is GMYDFNKNZXICEL-OGLMXYFKSA-N. The full InChI is InChI=1S/C30H23NO5S/c1-35-27-16-20(14-15-26(27)36-19-23-12-7-11-21-8-5-6-13-24(21)23)17-28-29(33)31(30(34)37-28)18-25(32)22-9-3-2-4-10-22/h2-17H,18-19H2,1H3/b28-17+.

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

(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 509.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126229820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).