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

C13H15NO5S — CID 135428665

IUPAC(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1OC
InChIInChI=1S/C13H15NO5S/c1-13(12(16)17)6-20-11(14-13)7-4-5-8(18-2)10(19-3)9(7)15/h4-5,15H,6H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyVOUXCQJCZZJYCG-CYBMUJFWSA-N
MW297.33 g/mol
LogP1.75
Rot. Bonds4

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

(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (PubChem CID 135428665) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
PubChem CID135428665
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1OC
InChIInChI=1S/C13H15NO5S/c1-13(12(16)17)6-20-11(14-13)7-4-5-8(18-2)10(19-3)9(7)15/h4-5,15H,6H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyVOUXCQJCZZJYCG-CYBMUJFWSA-N
XLogP1.75
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Deferitazole
CID 135565672
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
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)-4,5-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
(4S)-2-(2-hydroxy-3-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135524861
(4S)-2-(2-hydroxy-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135536653
sodium (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960750

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid (CID 135428665) is (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is COc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1OC.
What is the InChIKey of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
The InChIKey is VOUXCQJCZZJYCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(12(16)17)6-20-11(14-13)7-4-5-8(18-2)10(19-3)9(7)15/h4-5,15H,6H2,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135428665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).