2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 59833
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: n1c(scc1CC(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H15NO2S/c1-9(2)10-3-5-11(6-4-10)14-15-12(8-18-14)7-13(16)17/h3-6,8-9H,7H2,1-2H3,(H,16,17)
• InChIKey: LEJRZYYIWWJVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(propan-2-yl)phenyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: [2-(4-isopropylphenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(4-Isopropylphenyl)-1,3-thiazol-4-yl]-acetic acid; 2-(2-(4-isopropylphenyl)thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD06655074
• PubChem SID: 162064596
• PubChem CID: 3709817

CALCULATED PROPERTIES

• Acid pKa: 4.422934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8066106
• LogD (pH = 7.4): 1.048678
• Log P: 3.9254167
• Molar Refractivity: 81.4944 cm^3
• Polarizability: 28.012918 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false