2-{[(2-amino-1,3-thiazol-4-yl)methyl]sulfanyl}-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 117277
• Molecular Formular: C13H15N3O2S2
• Molecular Mass: 309.4071
• Monoisotopic Mass: 309.06056874
• SMILES: n1c(scc1CSCC(=O)Nc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)NC(=O)CSCc1csc(n1)N
• InChI: InChI=1S/C13H15N3O2S2/c1-18-11-4-2-9(3-5-11)15-12(17)8-19-6-10-7-20-13(14)16-10/h2-5,7H,6,8H2,1H3,(H2,14,16)(H,15,17)
• InChIKey: BEZRIEWWBUDSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-amino-1,3-thiazol-4-yl)methyl]sulfanyl}-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-{[(2-amino-1,3-thiazol-4-yl)methyl]sulfanyl}-N-(4-methoxyphenyl)acetamide
• Synonyms: 2-{[(2-amino-1,3-thiazol-4-yl)methyl]thio}-N-(4-methoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD09864155
• PubChem SID: 162102054
• PubChem CID: 42281861

CALCULATED PROPERTIES

• Acid pKa: 14.216703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6367393
• LogD (pH = 7.4): 1.6750747
• Log P: 1.6755875
• Molar Refractivity: 83.4845 cm^3
• Polarizability: 31.16914 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.591

Product Information

• Purity: 95+%