(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

C12H13NO4S — CID 135409259

IUPAC(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)8-4-3-7(17-2)5-9(8)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyQXLSXGGAQGTCSP-GFCCVEGCSA-N
MW267.31 g/mol
LogP1.74
Rot. Bonds3

About (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 135409259) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID135409259
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1
InChIInChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)8-4-3-7(17-2)5-9(8)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyQXLSXGGAQGTCSP-GFCCVEGCSA-N
XLogP1.74
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Deferitrin
CID 135413558
Sp-420
CID 135511704
(S)-4,5-dihydro-2-[2-hydroxy-4-(3,6,9-trioxadecyloxy)phenyl]-4-methyl-4-thiazolecarboxylic acid
CID 135530101
4,5-dihydro-2-(2,4-dihydroxyphenyl)-thiazole-4(S)-carboxylic acid
CID 135532681
(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
(4S)-2-(2,4-dihydroxyphenyl)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 135433624
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-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 135409259) is (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is COc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1.
What is the InChIKey of (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is QXLSXGGAQGTCSP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)8-4-3-7(17-2)5-9(8)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135409259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).