5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

C26H24N2O5S — CID 5124472

About 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 5124472) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 5124472
• Molecular Formula: C26H24N2O5S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.14
• IUPAC Name: 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)C(=Cc3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C26H24N2O5S/c1-31-20-11-9-17(10-12-20)16-28-25(30)23(34-26(28)27-19-7-5-4-6-8-19)15-18-13-21(32-2)24(29)22(14-18)33-3/h4-15,29H,16H2,1-3H3/b23-15?,27-26-
• InChIKey: KNOBLCBMUCVBKT-REZWCUHSSA-N
• XLogP: 5.22
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 5124472) is 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)C(=Cc3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)cc1.

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

The InChIKey is KNOBLCBMUCVBKT-REZWCUHSSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-31-20-11-9-17(10-12-20)16-28-25(30)23(34-26(28)27-19-7-5-4-6-8-19)15-18-13-21(32-2)24(29)22(14-18)33-3/h4-15,29H,16H2,1-3H3/b23-15?,27-26-.

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

5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 476.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5124472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).