2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C24H24BrN5O4S — CID 126234261

About 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126234261) has the molecular formula C24H24BrN5O4S and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126234261
• Molecular Formula: C24H24BrN5O4S
• Molecular Weight: 558.46 g/mol
• Exact Mass: 557.07
• IUPAC Name: 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H24BrN5O4S/c1-15-9-16(2)28-24(27-15)35-14-23(32)30-26-12-17-10-20(33-3)21(11-19(17)25)34-13-22(31)29-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,29,31)(H,30,32)/b26-12-
• InChIKey: SXXJOWKABFWXFN-ZRGSRPPYSA-N
• XLogP: 4.12
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 126234261) is 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)c(Br)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is SXXJOWKABFWXFN-ZRGSRPPYSA-N. The full InChI is InChI=1S/C24H24BrN5O4S/c1-15-9-16(2)28-24(27-15)35-14-23(32)30-26-12-17-10-20(33-3)21(11-19(17)25)34-13-22(31)29-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,29,31)(H,30,32)/b26-12-.

What are the key properties of 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 558.46 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126234261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).