4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 59834
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: c1(sc(nc1C)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C14H15NO5S/c1-7-12(14(16)17)21-13(15-7)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,16,17)
• InChIKey: RJAHEEXALIVZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06857953
• PubChem SID: 162064597
• PubChem CID: 4980421

CALCULATED PROPERTIES

• Acid pKa: 3.0759652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29219666
• LogD (pH = 7.4): -1.3603318
• Log P: 2.1051877
• Molar Refractivity: 87.3894 cm^3
• Polarizability: 30.128683 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false