2-[4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 30796
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: c1(c(ncs1)c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1scnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-9(5-10(14)15)16-6-13-11/h1-4,6H,5H2,(H,14,15)
• InChIKey: QEVGWAUPSHSRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: [4-(4-Chloro-phenyl)-thiazol-5-yl]-acetic acid

Database IDs

• MDL Number: MFCD11506508
• PubChem SID: 160994103
• PubChem CID: 20455618

CALCULATED PROPERTIES

• Acid pKa: 4.254149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7696304
• LogD (pH = 7.4): 0.041927174
• Log P: 3.0393467
• Molar Refractivity: 61.9271 cm^3
• Polarizability: 25.13109 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false