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

• ChemBase ID: 122996
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: c1(sc(c(n1)C)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H7Cl2NO2S/c1-5-9(11(15)16)17-10(14-5)7-3-2-6(12)4-8(7)13/h2-4H,1H3,(H,15,16)
• InChIKey: ZEQMLJVLQKBPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217349
• PubChem CID: 4980410

CALCULATED PROPERTIES

• Acid pKa: 3.0692856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3841546
• LogD (pH = 7.4): 0.32006893
• Log P: 3.7862906
• Molar Refractivity: 77.6094 cm^3
• Polarizability: 26.363533 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true