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

C15H19NO6S — CID 137053597

IUPAC(4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCOCCO)cc2O)=N1
InChIInChI=1S/C15H19NO6S/c1-15(14(19)20)9-23-13(16-15)11-3-2-10(8-12(11)18)22-7-6-21-5-4-17/h2-3,8,17-18H,4-7,9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyNAURIZDVTJNVHV-OAHLLOKOSA-N
MW341.39 g/mol
LogP1.12
Rot. Bonds8

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

(4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137053597) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137053597
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCOCCO)cc2O)=N1
InChIInChI=1S/C15H19NO6S/c1-15(14(19)20)9-23-13(16-15)11-3-2-10(8-12(11)18)22-7-6-21-5-4-17/h2-3,8,17-18H,4-7,9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyNAURIZDVTJNVHV-OAHLLOKOSA-N
XLogP1.12
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137053597) is (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(c2ccc(OCCOCCO)cc2O)=N1.
What is the InChIKey of (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is NAURIZDVTJNVHV-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-15(14(19)20)9-23-13(16-15)11-3-2-10(8-12(11)18)22-7-6-21-5-4-17/h2-3,8,17-18H,4-7,9H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137053597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).