4-(2-amino-1,3-thiazol-4-yl)-5-methylfuran-2-carboxamide

• ChemBase ID: 275031
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(c2nc(sc2)N)cc(oc1C)C(=O)N
• Canonical SMILES: Nc1scc(n1)c1cc(oc1C)C(=O)N
• InChI: InChI=1S/C9H9N3O2S/c1-4-5(2-7(14-4)8(10)13)6-3-15-9(11)12-6/h2-3H,1H3,(H2,10,13)(H2,11,12)
• InChIKey: IIFWPSIDMQDEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-5-methylfuran-2-carboxamide
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-5-methylfuran-2-carboxamide
• Synonyms: 4-(2-amino-1,3-thiazol-4-yl)-5-methylfuran-2-carboxamide

Database IDs

• MDL Number: MFCD18839071
• PubChem SID: 164330941
• PubChem CID: 54593487

CALCULATED PROPERTIES

• Acid pKa: 13.962223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6183364
• LogD (pH = 7.4): 0.6307263
• Log P: 0.6308866
• Molar Refractivity: 56.8233 cm^3
• Polarizability: 21.712608 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.342

Product Information

• Purity: 95%