3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C31H25BrN2O2S — CID 3884790

About 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3884790) has the molecular formula C31H25BrN2O2S and a molecular weight of 569.52 g/mol. Its IUPAC name is 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3884790
• Molecular Formula: C31H25BrN2O2S
• Molecular Weight: 569.52 g/mol
• Exact Mass: 568.08
• IUPAC Name: 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C31H25BrN2O2S/c1-22-11-17-27(18-12-22)33-31-34(20-23-7-3-2-4-8-23)30(35)29(37-31)19-25-9-5-6-10-28(25)36-21-24-13-15-26(32)16-14-24/h2-19H,20-21H2,1H3/b29-19?,33-31-
• InChIKey: IVDQAWSOMTUTGB-AIZYIBKVSA-N
• XLogP: 8.14
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	8.14
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-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 3884790) is 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)N2Cc2ccccc2)cc1.

What is the InChIKey of 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is IVDQAWSOMTUTGB-AIZYIBKVSA-N. The full InChI is InChI=1S/C31H25BrN2O2S/c1-22-11-17-27(18-12-22)33-31-34(20-23-7-3-2-4-8-23)30(35)29(37-31)19-25-9-5-6-10-28(25)36-21-24-13-15-26(32)16-14-24/h2-19H,20-21H2,1H3/b29-19?,33-31-.

What are the key properties of 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 569.52 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3884790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).