ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

C20H23IN4O5S — CID 126252264

About ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (PubChem CID 126252264) has the molecular formula C20H23IN4O5S and a molecular weight of 558.40 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• PubChem CID: 126252264
• Molecular Formula: C20H23IN4O5S
• Molecular Weight: 558.40 g/mol
• Exact Mass: 558.04
• IUPAC Name: ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc1OC
• InChI: InChI=1S/C20H23IN4O5S/c1-5-29-18(27)10-30-19-15(21)7-14(8-16(19)28-4)9-22-25-17(26)11-31-20-23-12(2)6-13(3)24-20/h6-9H,5,10-11H2,1-4H3,(H,25,26)/b22-9-
• InChIKey: DQTXZQDDSAJDLS-AFPJDJCSSA-N
• XLogP: 2.89
• TPSA: 112.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.40
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate (CID 126252264) is ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc1OC.

What is the InChIKey of ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

The InChIKey is DQTXZQDDSAJDLS-AFPJDJCSSA-N. The full InChI is InChI=1S/C20H23IN4O5S/c1-5-29-18(27)10-30-19-15(21)7-14(8-16(19)28-4)9-22-25-17(26)11-31-20-23-12(2)6-13(3)24-20/h6-9H,5,10-11H2,1-4H3,(H,25,26)/b22-9-.

What are the key properties of ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate?

ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate has a molecular weight of 558.40 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126252264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).