(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid

C13H16N2O4S — CID 53380304

IUPAC(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(NC2=N[C@@H](C(=O)O)C(C)(C)S2)c(O)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2)10(11(17)18)15-12(20-13)14-8-5-4-7(19-3)6-9(8)16/h4-6,10,16H,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyTUUQIXVLMUSTIV-JTQLQIEISA-N
MW296.35 g/mol
LogP2.15
Rot. Bonds3

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

(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (PubChem CID 53380304) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
PubChem CID53380304
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(NC2=N[C@@H](C(=O)O)C(C)(C)S2)c(O)c1
InChIInChI=1S/C13H16N2O4S/c1-13(2)10(11(17)18)15-12(20-13)14-8-5-4-7(19-3)6-9(8)16/h4-6,10,16H,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyTUUQIXVLMUSTIV-JTQLQIEISA-N
XLogP2.15
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 7021328
2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2737755
N-(2-hydroxy-4-methoxyphenyl)cyclopentanecarboxamide
CID 146453828
2-amino-N-(2-hydroxy-4-methoxyphenyl)-2-methylpentanamide
CID 102695178
[2-(2-hydroxy-4-methoxyanilino)-1,3-thiazol-4-yl]methanediol
CID 123938943
N-(2,4-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-thiazol-2-amine
CID 43382052
(4S)-2-[(2-hydroxyphenyl)methyl]-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 58433747
N-(2-hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 154796139
2-hydroxy-4-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79351166
N-(2-hydroxy-4-methoxyphenyl)-3-(methylamino)propanamide
CID 102695280
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
2-amino-N-(2-hydroxy-4-methoxyphenyl)-5-methylbenzamide
CID 102695337

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid (CID 53380304) is (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is COc1ccc(NC2=N[C@@H](C(=O)O)C(C)(C)S2)c(O)c1.
What is the InChIKey of (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
The InChIKey is TUUQIXVLMUSTIV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2)10(11(17)18)15-12(20-13)14-8-5-4-7(19-3)6-9(8)16/h4-6,10,16H,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1.
What are the key properties of (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid?
(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 53380304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).