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

C24H21NO3S — CID 126025526

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

(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126025526) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126025526
• Molecular Formula: C24H21NO3S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.12
• IUPAC Name: (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O
• InChI: InChI=1S/C24H21NO3S/c1-16(2)25-23(26)22(29-24(25)27)14-18-9-4-6-13-21(18)28-15-19-11-7-10-17-8-3-5-12-20(17)19/h3-14,16H,15H2,1-2H3/b22-14+
• InChIKey: XNSCTQGUMGXLHF-HYARGMPZSA-N
• XLogP: 5.86
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126025526) is (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O.

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

The InChIKey is XNSCTQGUMGXLHF-HYARGMPZSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-16(2)25-23(26)22(29-24(25)27)14-18-9-4-6-13-21(18)28-15-19-11-7-10-17-8-3-5-12-20(17)19/h3-14,16H,15H2,1-2H3/b22-14+.

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

(5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 403.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126025526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).