N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]furan-2-carboxamide

• ChemBase ID: 251954
• Molecular Formular: C14H11N3O2S
• Molecular Mass: 285.32104
• Monoisotopic Mass: 285.05719761
• SMILES: n1c(scc1c1ccc(NC(=O)c2occc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C14H11N3O2S/c15-14-17-11(8-20-14)9-3-5-10(6-4-9)16-13(18)12-2-1-7-19-12/h1-8H,(H2,15,17)(H,16,18)
• InChIKey: WOSOYKKMIMIFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]furan-2-carboxamide
• Synonyms: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD07838487
• PubChem SID: 164307864
• PubChem CID: 8893265

CALCULATED PROPERTIES

• Acid pKa: 10.152589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6570184
• LogD (pH = 7.4): 2.6716413
• Log P: 2.6725698
• Molar Refractivity: 78.1287 cm^3
• Polarizability: 29.661469 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%