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

C25H40N2O8S — CID 173037873

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

(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol (PubChem CID 173037873) has the molecular formula C25H40N2O8S and a molecular weight of 528.67 g/mol. Its IUPAC name is (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol.

Molecular Properties

• Compound Name: (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol
• PubChem CID: 173037873
• Molecular Formula: C25H40N2O8S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.25
• IUPAC Name: (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol
• SMILES: COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1.OCCN1CCCCC1
• InChI: InChI=1S/C18H25NO7S.C7H15NO/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2;9-7-6-8-4-2-1-3-5-8/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22);9H,1-7H2/t18-;/m1./s1
• InChIKey: WIRZXHPZMKNDBS-GMUIIQOCSA-N
• XLogP: 2.25
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol (CID 173037873) is (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol.

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

The canonical SMILES for (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol is COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1.OCCN1CCCCC1.

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

The InChIKey is WIRZXHPZMKNDBS-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H25NO7S.C7H15NO/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2;9-7-6-8-4-2-1-3-5-8/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22);9H,1-7H2/t18-;/m1./s1.

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

(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol has a molecular weight of 528.67 g/mol, XLogP of 2.25, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2-piperidin-1-ylethanol is sourced from PubChem (CID 173037873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).