methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

C26H22N2O3S — CID 3723885

About methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate

methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 3723885) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
• PubChem CID: 3723885
• Molecular Formula: C26H22N2O3S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.14
• IUPAC Name: methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C26H22N2O3S/c1-31-25(30)22-14-12-19(13-15-22)16-23-24(29)28(18-21-10-6-3-7-11-21)26(32-23)27-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3/b23-16?,27-26-
• InChIKey: FSXRBMXJBAXAIR-GKJGBDLXSA-N
• XLogP: 5.15
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The IUPAC name of methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 3723885) is methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate.

What is the SMILES notation for methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The canonical SMILES for methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1.

What is the InChIKey of methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?

The InChIKey is FSXRBMXJBAXAIR-GKJGBDLXSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-31-25(30)22-14-12-19(13-15-22)16-23-24(29)28(18-21-10-6-3-7-11-21)26(32-23)27-17-20-8-4-2-5-9-20/h2-16H,17-18H2,1H3/b23-16?,27-26-.

What are the key properties of methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate?

methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 442.54 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 3723885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).