(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C22H32N2O12S — CID 144849595

About (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 144849595) has the molecular formula C22H32N2O12S and a molecular weight of 548.57 g/mol. Its IUPAC name is (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
• PubChem CID: 144849595
• Molecular Formula: C22H32N2O12S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.17
• IUPAC Name: (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
• SMILES: C[C@]1(C(=O)O)CSC(c2ncc(OCCOCCOCCO[C@H]3OC(CO)[C@H](O)C(O)C3O)cc2O)=N1
• InChI: InChI=1S/C22H32N2O12S/c1-22(21(30)31)11-37-19(24-22)15-13(26)8-12(9-23-15)34-6-4-32-2-3-33-5-7-35-20-18(29)17(28)16(27)14(10-25)36-20/h8-9,14,16-18,20,25-29H,2-7,10-11H2,1H3,(H,30,31)/t14?,16-,17?,18?,20-,22+/m0/s1
• InChIKey: MUPQJWIOCCYOMF-COEGZECKSA-N
• XLogP: -1.65
• TPSA: 209.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 144849595) is (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(c2ncc(OCCOCCOCCO[C@H]3OC(CO)[C@H](O)C(O)C3O)cc2O)=N1.

What is the InChIKey of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The InChIKey is MUPQJWIOCCYOMF-COEGZECKSA-N. The full InChI is InChI=1S/C22H32N2O12S/c1-22(21(30)31)11-37-19(24-22)15-13(26)8-12(9-23-15)34-6-4-32-2-3-33-5-7-35-20-18(29)17(28)16(27)14(10-25)36-20/h8-9,14,16-18,20,25-29H,2-7,10-11H2,1H3,(H,30,31)/t14?,16-,17?,18?,20-,22+/m0/s1.

What are the key properties of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 548.57 g/mol, XLogP of -1.65, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 144849595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).