2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 60031
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: c1(sc(c(n1)C)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1c1nc(c(s1)C(=O)O)C)Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c1-5-9(11(15)16)17-10(14-5)8-6(12)3-2-4-7(8)13/h2-4H,1H3,(H,15,16)
• InChIKey: JKYOQGKUWIKANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2,6-Dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid; 2-(2,6-dichlorophenyl)-4-methylthiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06857941
• PubChem SID: 162025772
• PubChem CID: 4980409

CALCULATED PROPERTIES

• Acid pKa: 3.0613577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3779719
• LogD (pH = 7.4): 0.31916517
• Log P: 3.7862906
• Molar Refractivity: 77.6094 cm^3
• Polarizability: 26.377644 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false