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

• ChemBase ID: 260039
• Molecular Formular: C10H7BrN2O4S
• Molecular Mass: 331.14258
• Monoisotopic Mass: 329.93098971
• SMILES: c1(NC(=O)c2oc(cc2)Br)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C10H7BrN2O4S/c11-7-2-1-6(17-7)9(16)13-10-12-5(4-18-10)3-8(14)15/h1-2,4H,3H2,(H,14,15)(H,12,13,16)
• InChIKey: GSWYZTFGTKZGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-bromofuran-2-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(5-bromofuran-2-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-{2-[(5-bromofuran-2-)amido]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09727693
• PubChem SID: 164315949
• PubChem CID: 16781000

CALCULATED PROPERTIES

• Acid pKa: 3.0674067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44179946
• LogD (pH = 7.4): -1.6334865
• Log P: 1.9611268
• Molar Refractivity: 67.0045 cm^3
• Polarizability: 25.153168 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.153

Product Information

• Purity: 95%