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

• ChemBase ID: 267681
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: c1(NC(=O)c2cc(O)ccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C12H10N2O4S/c15-9-3-1-2-7(4-9)11(18)14-12-13-8(6-19-12)5-10(16)17/h1-4,6,15H,5H2,(H,16,17)(H,13,14,18)
• InChIKey: MWJXSPGUMYYTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-hydroxybenzamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(3-hydroxybenzamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-{2-[(3-hydroxybenzene)amido]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09049311
• PubChem SID: 164323591
• PubChem CID: 16776858

CALCULATED PROPERTIES

• Acid pKa: 3.456021
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.09386957
• LogD (pH = 7.4): -1.2829045
• Log P: 2.1282067
• Molar Refractivity: 69.1897 cm^3
• Polarizability: 25.665468 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%