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

• ChemBase ID: 246220
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(sc(nc1C)C(c1ccccc1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)C(c1ccccc1)(C)C
• InChI: InChI=1S/C14H15NO2S/c1-9-11(12(16)17)18-13(15-9)14(2,3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,16,17)
• InChIKey: AGAXYGCCVMGIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09903627
• PubChem SID: 164302130
• PubChem CID: 24273579

CALCULATED PROPERTIES

• Acid pKa: 3.0855846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2153547
• LogD (pH = 7.4): 0.14475222
• Log P: 3.6098363
• Molar Refractivity: 81.6307 cm^3
• Polarizability: 27.254923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.695

Product Information

• Purity: 95%