2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

C26H28IN5O4S — CID 126252847

About 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126252847) has the molecular formula C26H28IN5O4S and a molecular weight of 633.51 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126252847
• Molecular Formula: C26H28IN5O4S
• Molecular Weight: 633.51 g/mol
• Exact Mass: 633.09
• IUPAC Name: 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H28IN5O4S/c1-5-35-22-12-19(13-28-32-24(34)15-37-26-29-17(3)10-18(4)30-26)11-21(27)25(22)36-14-23(33)31-20-8-6-16(2)7-9-20/h6-13H,5,14-15H2,1-4H3,(H,31,33)(H,32,34)/b28-13-
• InChIKey: ABULBJLSGGEERR-QDTIIGTASA-N
• XLogP: 4.67
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126252847) is 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is ABULBJLSGGEERR-QDTIIGTASA-N. The full InChI is InChI=1S/C26H28IN5O4S/c1-5-35-22-12-19(13-28-32-24(34)15-37-26-29-17(3)10-18(4)30-26)11-21(27)25(22)36-14-23(33)31-20-8-6-16(2)7-9-20/h6-13H,5,14-15H2,1-4H3,(H,31,33)(H,32,34)/b28-13-.

What are the key properties of 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 633.51 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126252847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).