4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide

C26H25BrN4O2S — CID 3494602

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide (PubChem CID 3494602) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
• PubChem CID: 3494602
• Molecular Formula: C26H25BrN4O2S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.09
• IUPAC Name: 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
• SMILES: CN(C)c1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1Br
• InChI: InChI=1S/C26H25BrN4O2S/c1-30(2)23-13-8-19(14-22(23)27)15-28-29-25(33)20-9-11-21(12-10-20)26-31(24(32)17-34-26)16-18-6-4-3-5-7-18/h3-15,26H,16-17H2,1-2H3,(H,29,33)
• InChIKey: HLXUZKRIFBTHTN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide (CID 3494602) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide is CN(C)c1ccc(C=NNC(=O)c2ccc(C3SCC(=O)N3Cc3ccccc3)cc2)cc1Br.

What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?

The InChIKey is HLXUZKRIFBTHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-30(2)23-13-8-19(14-22(23)27)15-28-29-25(33)20-9-11-21(12-10-20)26-31(24(32)17-34-26)16-18-6-4-3-5-7-18/h3-15,26H,16-17H2,1-2H3,(H,29,33).

What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide?

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide has a molecular weight of 537.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3494602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).