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

C35H27BrN2O2S — CID 126099012

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

(5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126099012) has the molecular formula C35H27BrN2O2S and a molecular weight of 619.58 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126099012
• Molecular Formula: C35H27BrN2O2S
• Molecular Weight: 619.58 g/mol
• Exact Mass: 618.10
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C35H27BrN2O2S/c36-30-18-19-32(40-24-28-16-9-15-27-14-7-8-17-31(27)28)29(20-30)21-33-34(39)38(23-26-12-5-2-6-13-26)35(41-33)37-22-25-10-3-1-4-11-25/h1-21H,22-24H2/b33-21+,37-35-
• InChIKey: VMJKGZGGCFDDFP-SGOYQYOSSA-N
• XLogP: 8.85
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.58
LogP ≤ 5	8.85
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-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126099012) is (5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)ccc2OCc2cccc3ccccc23)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

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

The InChIKey is VMJKGZGGCFDDFP-SGOYQYOSSA-N. The full InChI is InChI=1S/C35H27BrN2O2S/c36-30-18-19-32(40-24-28-16-9-15-27-14-7-8-17-31(27)28)29(20-30)21-33-34(39)38(23-26-12-5-2-6-13-26)35(41-33)37-22-25-10-3-1-4-11-25/h1-21H,22-24H2/b33-21+,37-35-.

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

(5E)-3-benzyl-2-benzylimino-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 619.58 g/mol, XLogP of 8.85, 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-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126099012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).