2-[2-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 122785
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: c1(ncc(s1)CC(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)Cc1cnc(s1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c12-7-2-1-3-8(13)10(7)11-14-5-6(17-11)4-9(15)16/h1-3,5H,4H2,(H,15,16)
• InChIKey: PFUMLEODFOERDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(2,6-dichlorophenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: 2-(2-(2,6-dichlorophenyl)thiazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162217138
• PubChem CID: 42481060

CALCULATED PROPERTIES

• Acid pKa: 4.0637565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.178896
• LogD (pH = 7.4): 0.50893086
• Log P: 3.6350858
• Molar Refractivity: 77.0693 cm^3
• Polarizability: 26.455997 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true