(5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C35H28N2O2S — CID 126092841

About (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126092841) has the molecular formula C35H28N2O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126092841
• Molecular Formula: C35H28N2O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.19
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C35H28N2O2S/c38-34-33(40-35(36-23-26-12-3-1-4-13-26)37(34)24-27-14-5-2-6-15-27)22-29-17-8-10-21-32(29)39-25-30-19-11-18-28-16-7-9-20-31(28)30/h1-22H,23-25H2/b33-22+,36-35-
• InChIKey: VTMRSONKYSLSBV-YPHKZZGKSA-N
• XLogP: 8.09
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	8.09
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 (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126092841) is (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2OCc2cccc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is VTMRSONKYSLSBV-YPHKZZGKSA-N. The full InChI is InChI=1S/C35H28N2O2S/c38-34-33(40-35(36-23-26-12-3-1-4-13-26)37(34)24-27-14-5-2-6-15-27)22-29-17-8-10-21-32(29)39-25-30-19-11-18-28-16-7-9-20-31(28)30/h1-22H,23-25H2/b33-22+,36-35-.

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

(5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 540.69 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126092841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).