3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C32H28N2O5S — CID 4016327

About 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4016327) has the molecular formula C32H28N2O5S and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4016327
• Molecular Formula: C32H28N2O5S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H28N2O5S/c1-36-26-14-10-24(11-15-26)33-32-34(25-12-16-27(37-2)17-13-25)31(35)30(40-32)20-23-9-18-28(29(19-23)38-3)39-21-22-7-5-4-6-8-22/h4-20H,21H2,1-3H3/b30-20?,33-32-
• InChIKey: MOTISIMTDSNORW-VGCOJFONSA-N
• XLogP: 7.10
• TPSA: 69.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
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 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4016327) is 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MOTISIMTDSNORW-VGCOJFONSA-N. The full InChI is InChI=1S/C32H28N2O5S/c1-36-26-14-10-24(11-15-26)33-32-34(25-12-16-27(37-2)17-13-25)31(35)30(40-32)20-23-9-18-28(29(19-23)38-3)39-21-22-7-5-4-6-8-22/h4-20H,21H2,1-3H3/b30-20?,33-32-.

What are the key properties of 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 552.65 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4016327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).