2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid

C17H16BrIN4O4S — CID 126243580

About 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid

2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid (PubChem CID 126243580) has the molecular formula C17H16BrIN4O4S and a molecular weight of 579.21 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
• PubChem CID: 126243580
• Molecular Formula: C17H16BrIN4O4S
• Molecular Weight: 579.21 g/mol
• Exact Mass: 577.91
• IUPAC Name: 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid
• SMILES: Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(Br)c(OCC(=O)O)c(I)c2)n1
• InChI: InChI=1S/C17H16BrIN4O4S/c1-9-3-10(2)22-17(21-9)28-8-14(24)23-20-6-11-4-12(18)16(13(19)5-11)27-7-15(25)26/h3-6H,7-8H2,1-2H3,(H,23,24)(H,25,26)/b20-6-
• InChIKey: UGAVWNJIDZXWBA-IOXNKQMXSA-N
• XLogP: 3.17
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.21
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid (CID 126243580) is 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid is Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(Br)c(OCC(=O)O)c(I)c2)n1.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?

The InChIKey is UGAVWNJIDZXWBA-IOXNKQMXSA-N. The full InChI is InChI=1S/C17H16BrIN4O4S/c1-9-3-10(2)22-17(21-9)28-8-14(24)23-20-6-11-4-12(18)16(13(19)5-11)27-7-15(25)26/h3-6H,7-8H2,1-2H3,(H,23,24)(H,25,26)/b20-6-.

What are the key properties of 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid?

2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid has a molecular weight of 579.21 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126243580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).