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

C23H18N2O3S — CID 137050671

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

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050671) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137050671
• Molecular Formula: C23H18N2O3S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.10
• IUPAC Name: (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)NC3=O)o2)cc1
• InChI: InChI=1S/C23H18N2O3S/c1-14-3-9-18(10-4-14)24-23-25-22(27)21(29-23)13-19-11-12-20(28-19)17-7-5-16(6-8-17)15(2)26/h3-13H,1-2H3,(H,24,25,27)/b21-13+
• InChIKey: NSIOIAAKKZWCBL-FYJGNVAPSA-N
• XLogP: 5.35
• TPSA: 71.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137050671) is (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C)cc4)NC3=O)o2)cc1.

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

The InChIKey is NSIOIAAKKZWCBL-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-14-3-9-18(10-4-14)24-23-25-22(27)21(29-23)13-19-11-12-20(28-19)17-7-5-16(6-8-17)15(2)26/h3-13H,1-2H3,(H,24,25,27)/b21-13+.

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

(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 402.48 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).