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

C26H32N2O8S — CID 50923692

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

(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 50923692) has the molecular formula C26H32N2O8S and a molecular weight of 532.62 g/mol. Its IUPAC name is (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
• PubChem CID: 50923692
• Molecular Formula: C26H32N2O8S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.19
• IUPAC Name: (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
• SMILES: COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)O)CS2)c1OC(=O)N(C)c1ccccc1
• InChI: InChI=1S/C26H32N2O8S/c1-26(24(29)30)18-37-23(27-26)20-10-7-11-21(35-17-16-34-15-14-33-13-12-32-3)22(20)36-25(31)28(2)19-8-5-4-6-9-19/h4-11H,12-18H2,1-3H3,(H,29,30)/t26-/m1/s1
• InChIKey: FWKQCBSVWLKFHF-AREMUKBSSA-N
• XLogP: 3.72
• TPSA: 116.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 50923692) is (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)O)CS2)c1OC(=O)N(C)c1ccccc1.

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

The InChIKey is FWKQCBSVWLKFHF-AREMUKBSSA-N. The full InChI is InChI=1S/C26H32N2O8S/c1-26(24(29)30)18-37-23(27-26)20-10-7-11-21(35-17-16-34-15-14-33-13-12-32-3)22(20)36-25(31)28(2)19-8-5-4-6-9-19/h4-11H,12-18H2,1-3H3,(H,29,30)/t26-/m1/s1.

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

(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 532.62 g/mol, XLogP of 3.72, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 50923692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).