(5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C28H27N3O3S — CID 6375600

About (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6375600) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 6375600
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C28H27N3O3S/c1-33-25-13-9-22(10-14-25)20-31-27(32)26(35-28(31)29-23-5-3-2-4-6-23)19-21-7-11-24(12-8-21)30-15-17-34-18-16-30/h2-14,19H,15-18,20H2,1H3/b26-19+,29-28-
• InChIKey: BUVGMLDMHCHVSM-HSHJPCDPSA-N
• XLogP: 5.34
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
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)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 6375600) is (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)S/C2=N\c2ccccc2)cc1.

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

The InChIKey is BUVGMLDMHCHVSM-HSHJPCDPSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-33-25-13-9-22(10-14-25)20-31-27(32)26(35-28(31)29-23-5-3-2-4-6-23)19-21-7-11-24(12-8-21)30-15-17-34-18-16-30/h2-14,19H,15-18,20H2,1H3/b26-19+,29-28-.

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

(5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 485.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-methoxyphenyl)methyl]-5-[(4-morpholin-4-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6375600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).