2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 123043
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: c1(c(nc(s1)OC)C)C(=O)O
• Canonical SMILES: COc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C6H7NO3S/c1-3-4(5(8)9)11-6(7-3)10-2/h1-2H3,(H,8,9)
• InChIKey: NNMGTKSNBXYSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-methoxy-4-methyl-1,3-thiazole-5-carboxylic acid; 2-methoxy-4-methylthiazole-5-carboxylic acid

Database IDs

• CAS Number: 126909-38-4
• MDL Number: MFCD08456936
• PubChem SID: 162217396
• PubChem CID: 16494899

CALCULATED PROPERTIES

• Acid pKa: 3.0742974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3144307
• LogD (pH = 7.4): -2.385074
• Log P: 1.0800098
• Molar Refractivity: 38.8347 cm^3
• Polarizability: 14.938246 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true