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

• ChemBase ID: 259281
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: c1(C(=O)Nc2nc(CC(=O)O)cs2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)Nc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C11H10N2O4S/c1-6-8(2-3-17-6)10(16)13-11-12-7(5-18-11)4-9(14)15/h2-3,5H,4H2,1H3,(H,14,15)(H,12,13,16)
• InChIKey: NPFJVLUVGXJMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044148
• PubChem SID: 164315191
• PubChem CID: 16771840

CALCULATED PROPERTIES

• Acid pKa: 3.2118526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4949625
• LogD (pH = 7.4): -1.687439
• Log P: 1.7715789
• Molar Refractivity: 64.8719 cm^3
• Polarizability: 23.7628 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%