(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one

C30H26N2O2S — CID 124668759

About (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one

(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 124668759) has the molecular formula C30H26N2O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• PubChem CID: 124668759
• Molecular Formula: C30H26N2O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.17
• IUPAC Name: (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c2ccccc12
• InChI: InChI=1S/C30H26N2O2S/c1-21-12-15-24(16-13-21)31-30-32(19-18-22-8-4-3-5-9-22)29(33)28(35-30)20-23-14-17-27(34-2)26-11-7-6-10-25(23)26/h3-17,20H,18-19H2,1-2H3/b28-20+,31-30-
• InChIKey: AQFPFTDORUSGFG-FHANCIAUSA-N
• XLogP: 7.00
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 124668759) is (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)c2ccccc12.

What is the InChIKey of (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

The InChIKey is AQFPFTDORUSGFG-FHANCIAUSA-N. The full InChI is InChI=1S/C30H26N2O2S/c1-21-12-15-24(16-13-21)31-30-32(19-18-22-8-4-3-5-9-22)29(33)28(35-30)20-23-14-17-27(34-2)26-11-7-6-10-25(23)26/h3-17,20H,18-19H2,1-2H3/b28-20+,31-30-.

What are the key properties of (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one?

(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 478.62 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-(4-methylphenyl)imino-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 124668759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).