[(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury

C19H19HgN2O3S — CID 163894147

About [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury

[(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury (PubChem CID 163894147) has the molecular formula C19H19HgN2O3S and a molecular weight of 556.03 g/mol. Its IUPAC name is [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury.

Molecular Properties

• Compound Name: [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury
• PubChem CID: 163894147
• Molecular Formula: C19H19HgN2O3S
• Molecular Weight: 556.03 g/mol
• Exact Mass: 557.08
• IUPAC Name: [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury
• SMILES: CCc1ccc(CCOc2ccc(C[C@@]3([Hg])SC(=O)NC3=O)cc2)nc1
• InChI: InChI=1S/C19H19N2O3S.Hg/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12H,2,9-11H2,1H3,(H,21,22,23)
• InChIKey: QEDGPWKAPDEHQF-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury?

The IUPAC name of [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury (CID 163894147) is [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury.

What is the SMILES notation for [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury?

The canonical SMILES for [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury is CCc1ccc(CCOc2ccc(C[C@@]3([Hg])SC(=O)NC3=O)cc2)nc1.

What is the InChIKey of [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury?

The InChIKey is QEDGPWKAPDEHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O3S.Hg/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12H,2,9-11H2,1H3,(H,21,22,23);.

What are the key properties of [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury?

[(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury has a molecular weight of 556.03 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]mercury is sourced from PubChem (CID 163894147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).