(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one

C26H23N3O3S — CID 136961387

About (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136961387) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 136961387
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(Oc3ccccc3)cc2)S/C1=C/c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H23N3O3S/c30-25-24(18-19-6-10-21(11-7-19)29-14-16-31-17-15-29)33-26(28-25)27-20-8-12-23(13-9-20)32-22-4-2-1-3-5-22/h1-13,18H,14-17H2,(H,27,28,30)/b24-18+
• InChIKey: QULJPDCSSCOAQA-HKOYGPOVSA-N
• XLogP: 5.21
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one (CID 136961387) is (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Oc3ccccc3)cc2)S/C1=C/c1ccc(N2CCOCC2)cc1.

What is the InChIKey of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QULJPDCSSCOAQA-HKOYGPOVSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-25-24(18-19-6-10-21(11-7-19)29-14-16-31-17-15-29)33-26(28-25)27-20-8-12-23(13-9-20)32-22-4-2-1-3-5-22/h1-13,18H,14-17H2,(H,27,28,30)/b24-18+.

What are the key properties of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 457.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-(4-phenoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136961387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).