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

C15H17NO6S — CID 137053593

IUPAC(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)COc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C15H17NO6S/c1-3-21-12(18)7-22-9-4-5-10(11(17)6-9)13-16-15(2,8-23-13)14(19)20/h4-6,17H,3,7-8H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyLRWPRUANZUPHIS-OAHLLOKOSA-N
MW339.37 g/mol
LogP1.67
Rot. Bonds6

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

(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137053593) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137053593
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)COc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C15H17NO6S/c1-3-21-12(18)7-22-9-4-5-10(11(17)6-9)13-16-15(2,8-23-13)14(19)20/h4-6,17H,3,7-8H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyLRWPRUANZUPHIS-OAHLLOKOSA-N
XLogP1.67
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137286571
(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 148862404
(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158937537
(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
2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137119317
ethyl (4S)-2-[2-hydroxy-4-[2-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 144849533
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
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
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
(4S)-2-[2-(2-ethylhexanoyloxy)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 67480512
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137053593) is (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is CCOC(=O)COc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1.
What is the InChIKey of (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is LRWPRUANZUPHIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-3-21-12(18)7-22-9-4-5-10(11(17)6-9)13-16-15(2,8-23-13)14(19)20/h4-6,17H,3,7-8H2,1-2H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137053593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).