3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H22N2O2S — CID 2852396

About 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 2852396) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 2852396
• Molecular Formula: C25H22N2O2S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.14
• IUPAC Name: 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1C=C1S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C25H22N2O2S/c1-29-22-15-9-8-14-21(22)16-23-24(28)27(18-20-12-6-3-7-13-20)25(30-23)26-17-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3/b23-16?,26-25-
• InChIKey: SSYRRANTXKHBDC-PTQAIGOBSA-N
• XLogP: 5.37
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 2852396) is 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccccc1C=C1S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O.

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

The InChIKey is SSYRRANTXKHBDC-PTQAIGOBSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-29-22-15-9-8-14-21(22)16-23-24(28)27(18-20-12-6-3-7-13-20)25(30-23)26-17-19-10-4-2-5-11-19/h2-16H,17-18H2,1H3/b23-16?,26-25-.

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

3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-benzylimino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2852396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).