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

C15H17NO7S — CID 137053598

IUPAC(4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCOCC(=O)O)cc2O)=N1
InChIInChI=1S/C15H17NO7S/c1-15(14(20)21)8-24-13(16-15)10-3-2-9(6-11(10)17)23-5-4-22-7-12(18)19/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyKRSLJHYDRSDJJM-OAHLLOKOSA-N
MW355.37 g/mol
LogP1.21
Rot. Bonds8

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

(4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 137053598) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID137053598
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Name(4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESC[C@]1(C(=O)O)CSC(c2ccc(OCCOCC(=O)O)cc2O)=N1
InChIInChI=1S/C15H17NO7S/c1-15(14(20)21)8-24-13(16-15)10-3-2-9(6-11(10)17)23-5-4-22-7-12(18)19/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyKRSLJHYDRSDJJM-OAHLLOKOSA-N
XLogP1.21
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.21
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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Related Compounds

Deferitazole
CID 135565672
Deferitrin
CID 135413558
Sp-420
CID 135511704
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135409259
(S)-4,5-dihydro-2-[2-hydroxy-4-(3,6,9-trioxadecyloxy)phenyl]-4-methyl-4-thiazolecarboxylic acid
CID 135530101
(S)-Ethyl 2-(2-hydroxy-4-(2-(2-methoxyethoxy)ethoxy)phenyl)-4-methyl-4,5-dihydrothiazole-4-carboxylate
CID 135923187
ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135507528
sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135923190
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135406890
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135428665
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135428672
ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135510006

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 137053598) is (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is C[C@]1(C(=O)O)CSC(c2ccc(OCCOCC(=O)O)cc2O)=N1.
What is the InChIKey of (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is KRSLJHYDRSDJJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17NO7S/c1-15(14(20)21)8-24-13(16-15)10-3-2-9(6-11(10)17)23-5-4-22-7-12(18)19/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 355.37 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137053598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).