(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C32H28ClNO4S — CID 126135488

About (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126135488) has the molecular formula C32H28ClNO4S and a molecular weight of 558.10 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126135488
• Molecular Formula: C32H28ClNO4S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.14
• IUPAC Name: (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C32H28ClNO4S/c1-2-37-28-19-23(18-27(33)30(28)38-21-25-15-8-14-24-13-6-7-16-26(24)25)20-29-31(35)34(32(36)39-29)17-9-12-22-10-4-3-5-11-22/h3-8,10-11,13-16,18-20H,2,9,12,17,21H2,1H3/b29-20+
• InChIKey: RBGGBOVDSPITGJ-ZTKZIYFRSA-N
• XLogP: 8.14
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126135488) is (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1cccc2ccccc12.

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

The InChIKey is RBGGBOVDSPITGJ-ZTKZIYFRSA-N. The full InChI is InChI=1S/C32H28ClNO4S/c1-2-37-28-19-23(18-27(33)30(28)38-21-25-15-8-14-24-13-6-7-16-26(24)25)20-29-31(35)34(32(36)39-29)17-9-12-22-10-4-3-5-11-22/h3-8,10-11,13-16,18-20H,2,9,12,17,21H2,1H3/b29-20+.

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

(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 558.10 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126135488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).