N-[5-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanyl)phenyl]acetamide hydrochloride

• ChemBase ID: 251807
• Molecular Formular: C12H14ClN3OS2
• Molecular Mass: 315.84206
• Monoisotopic Mass: 315.02668176
• SMILES: n1c(csc1N)c1cc(NC(=O)C)c(cc1)SC.Cl
• Canonical SMILES: CSc1ccc(cc1NC(=O)C)c1csc(n1)N.Cl
• InChI: InChI=1S/C12H13N3OS2.ClH/c1-7(16)14-9-5-8(3-4-11(9)17-2)10-6-18-12(13)15-10;/h3-6H,1-2H3,(H2,13,15)(H,14,16);1H
• InChIKey: SSJJNYNZDLTIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: N-[5-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanyl)phenyl]acetamide hydrochloride
• Synonyms: N-[5-(2-amino-1,3-thiazol-4-yl)-2-(methylthio)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07838296
• PubChem SID: 164307717
• PubChem CID: 16276556

CALCULATED PROPERTIES

• Acid pKa: 13.136364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.371006
• LogD (pH = 7.4): 2.386168
• Log P: 2.386366
• Molar Refractivity: 77.8262 cm^3
• Polarizability: 29.94352 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%
• Salt Data: HCl