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

C12H13NO5S — CID 135428672

IUPAC(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@@H](C(=O)O)CS2)c(O)c1OC
InChIInChI=1S/C12H13NO5S/c1-17-8-4-3-6(9(14)10(8)18-2)11-13-7(5-19-11)12(15)16/h3-4,7,14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyRYKGBJDHWQRWBG-SSDOTTSWSA-N
MW283.31 g/mol
LogP1.36
Rot. Bonds4

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

(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 135428672) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID135428672
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(C2=N[C@@H](C(=O)O)CS2)c(O)c1OC
InChIInChI=1S/C12H13NO5S/c1-17-8-4-3-6(9(14)10(8)18-2)11-13-7(5-19-11)12(15)16/h3-4,7,14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
InChIKeyRYKGBJDHWQRWBG-SSDOTTSWSA-N
XLogP1.36
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.36
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-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135428665
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)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 135428672) is (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is COc1ccc(C2=N[C@@H](C(=O)O)CS2)c(O)c1OC.
What is the InChIKey of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is RYKGBJDHWQRWBG-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-17-8-4-3-6(9(14)10(8)18-2)11-13-7(5-19-11)12(15)16/h3-4,7,14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.31 g/mol, XLogP of 1.36, 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)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135428672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).