[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C22H31NO11S — CID 137156291

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 137156291) has the molecular formula C22H31NO11S and a molecular weight of 517.55 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
• PubChem CID: 137156291
• Molecular Formula: C22H31NO11S
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.16
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
• SMILES: COCCOCCOc1ccc(C2=NC(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CS2)c(O)c1
• InChI: InChI=1S/C22H31NO11S/c1-22(21(29)34-20-18(28)17(27)16(26)15(10-24)33-20)11-35-19(23-22)13-4-3-12(9-14(13)25)32-8-7-31-6-5-30-2/h3-4,9,15-18,20,24-28H,5-8,10-11H2,1-2H3
• InChIKey: XNMNLGNGCBLTQY-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 176.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 137156291) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is COCCOCCOc1ccc(C2=NC(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CS2)c(O)c1.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

The InChIKey is XNMNLGNGCBLTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO11S/c1-22(21(29)34-20-18(28)17(27)16(26)15(10-24)33-20)11-35-19(23-22)13-4-3-12(9-14(13)25)32-8-7-31-6-5-30-2/h3-4,9,15-18,20,24-28H,5-8,10-11H2,1-2H3.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 517.55 g/mol, XLogP of -0.97, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137156291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).