2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide

• ChemBase ID: 256500
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: n1c(scc1c1ccc(CC(=O)N)cc1)N
• Canonical SMILES: NC(=O)Cc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C11H11N3OS/c12-10(15)5-7-1-3-8(4-2-7)9-6-16-11(13)14-9/h1-4,6H,5H2,(H2,12,15)(H2,13,14)
• InChIKey: QWXQRYOWKOZNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686906
• PubChem SID: 164312410
• PubChem CID: 28819628

CALCULATED PROPERTIES

• Acid pKa: 15.896353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3357568
• LogD (pH = 7.4): 1.3510454
• Log P: 1.351244
• Molar Refractivity: 63.3341 cm^3
• Polarizability: 25.063486 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.639

Product Information

• Purity: 95%