2-[3-(2-amino-1,3-thiazol-4-yl)phenoxy]acetic acid

• ChemBase ID: 124721
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(csc1N)c1cc(OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C11H10N2O3S/c12-11-13-9(6-17-11)7-2-1-3-8(4-7)16-5-10(14)15/h1-4,6H,5H2,(H2,12,13)(H,14,15)
• InChIKey: KFLHENXIIHYTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-amino-1,3-thiazol-4-yl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)phenoxyacetic acid
• Synonyms: 2-(3-(2-aminothiazol-4-yl)phenoxy)acetic acid

Database IDs

• PubChem SID: 162219074
• PubChem CID: 28857315

CALCULATED PROPERTIES

• Acid pKa: 3.3962994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32955554
• LogD (pH = 7.4): -1.2908821
• Log P: 1.0492213
• Molar Refractivity: 62.7521 cm^3
• Polarizability: 25.076443 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true