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

C16H21NO5S — CID 148862404

IUPAC(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OCCOCCO)ccc1C1=N[C@@](C)(C(=O)O)CS1
InChIInChI=1S/C16H21NO5S/c1-11-9-12(22-8-7-21-6-5-18)3-4-13(11)14-17-16(2,10-23-14)15(19)20/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyOZOXGRFQEFKWQT-MRXNPFEDSA-N
MW339.41 g/mol
LogP1.72
Rot. Bonds8

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

(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 148862404) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID148862404
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(OCCOCCO)ccc1C1=N[C@@](C)(C(=O)O)CS1
InChIInChI=1S/C16H21NO5S/c1-11-9-12(22-8-7-21-6-5-18)3-4-13(11)14-17-16(2,10-23-14)15(19)20/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyOZOXGRFQEFKWQT-MRXNPFEDSA-N
XLogP1.72
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 136623557
(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
(4S)-2-(2,4-dimethylphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 145180717
(4S)-2-[2-hydroxy-4-[2-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 144849526
(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 67480512
(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053593
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
2-[5-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-3-hydroxy-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137094851
2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethylamino]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137071372
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192
calcium;tetramagnesium;tripotassium;(4S)-2-[2-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[2-hydroxy-5-(2-propoxyethoxy)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-2-[4-(2-methoxyethoxy)-2-(trifluoromethoxy)phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4S)-4-methyl-2-[5-[2-(2-propoxyethoxy)ethoxy]-2-(trifluoromethoxy)phenyl]-5H-1,3-thiazole-4-carboxylic acid;tridecahydroxide
CID 159351138
methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137286571

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 148862404) is (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is Cc1cc(OCCOCCO)ccc1C1=N[C@@](C)(C(=O)O)CS1.
What is the InChIKey of (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is OZOXGRFQEFKWQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11-9-12(22-8-7-21-6-5-18)3-4-13(11)14-17-16(2,10-23-14)15(19)20/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 148862404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).