2-{N-benzyl-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}acetic acid

• ChemBase ID: 672368
• Molecular Formular: C16H18N2O3S2
• Molecular Mass: 350.45572
• Monoisotopic Mass: 350.07588445
• SMILES: n1c(scc1CC(=O)N(CC(=O)O)Cc1ccccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H18N2O3S2/c1-2-22-16-17-13(11-23-16)8-14(19)18(10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,20,21)
• InChIKey: ROPADNWPTMMUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-benzyl-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}acetic acid
• IUPAC Traditional name: {N-benzyl-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}acetic acid
• Synonyms: (benzyl{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7504613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3107471
• LogD (pH = 7.4): -0.2218344
• Log P: 3.0640004
• Molar Refractivity: 91.5448 cm^3
• Polarizability: 35.421604 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.25
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 8