2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyphenyl)acetamide

• ChemBase ID: 10929
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1c(scc1CC(=O)Nc1ccccc1OC)N
• Canonical SMILES: COc1ccccc1NC(=O)Cc1csc(n1)N
• InChI: InChI=1S/C12H13N3O2S/c1-17-10-5-3-2-4-9(10)15-11(16)6-8-7-18-12(13)14-8/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,16)
• InChIKey: SCVAHUKCCFIESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyphenyl)acetamide
• Synonyms: 2-(2-Amino-thiazol-4-yl)-N-(2-methoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02742558
• PubChem SID: 160974236
• PubChem CID: 646325

CALCULATED PROPERTIES

• Acid pKa: 12.292492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7457148
• LogD (pH = 7.4): 1.7870319
• Log P: 1.7875919
• Molar Refractivity: 71.1162 cm^3
• Polarizability: 26.26796 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false