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

C12H13NO4S — CID 135960758

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

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

(4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 135960758) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID135960758
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(O)c(C2=N[C@@](C)(C(=O)O)CS2)c1
InChIInChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)8-5-7(17-2)3-4-9(8)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1
InChIKeyKTRQUAALQRLUJF-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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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 135960758) is (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is COc1ccc(O)c(C2=N[C@@](C)(C(=O)O)CS2)c1.
What is the InChIKey of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is KTRQUAALQRLUJF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)8-5-7(17-2)3-4-9(8)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (4S)-2-(2-hydroxy-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2-hydroxy-5-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-5-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135960758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).