(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C26H39NO8S — CID 67480512

About (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 67480512) has the molecular formula C26H39NO8S and a molecular weight of 525.66 g/mol. Its IUPAC name is (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67480512
• Molecular Formula: C26H39NO8S
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.24
• IUPAC Name: (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCC(CC)C(=O)Oc1cc(OCCOCCOCCOC)ccc1C1=N[C@@](C)(C(=O)O)CS1
• InChI: InChI=1S/C26H39NO8S/c1-5-7-8-19(6-2)24(28)35-22-17-20(34-16-15-33-14-13-32-12-11-31-4)9-10-21(22)23-27-26(3,18-36-23)25(29)30/h9-10,17,19H,5-8,11-16,18H2,1-4H3,(H,29,30)/t19?,26-/m1/s1
• InChIKey: SGZYRKZBQOBDTJ-COTLDPOVSA-N
• XLogP: 4.20
• TPSA: 112.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 67480512) is (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is CCCCC(CC)C(=O)Oc1cc(OCCOCCOCCOC)ccc1C1=N[C@@](C)(C(=O)O)CS1.

What is the InChIKey of (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The InChIKey is SGZYRKZBQOBDTJ-COTLDPOVSA-N. The full InChI is InChI=1S/C26H39NO8S/c1-5-7-8-19(6-2)24(28)35-22-17-20(34-16-15-33-14-13-32-12-11-31-4)9-10-21(22)23-27-26(3,18-36-23)25(29)30/h9-10,17,19H,5-8,11-16,18H2,1-4H3,(H,29,30)/t19?,26-/m1/s1.

What are the key properties of (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 525.66 g/mol, XLogP of 4.20, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67480512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).