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

• ChemBase ID: 118792
• Molecular Formular: C11H11N3OS2
• Molecular Mass: 265.35454
• Monoisotopic Mass: 265.03435399
• SMILES: s1c(c(nc1SCC(=O)N)c1ccccc1)N
• Canonical SMILES: NC(=O)CSc1sc(c(n1)c1ccccc1)N
• InChI: InChI=1S/C11H11N3OS2/c12-8(15)6-16-11-14-9(10(13)17-11)7-4-2-1-3-5-7/h1-5H,6,13H2,(H2,12,15)
• InChIKey: VZLVGTWQOQJVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• Synonyms: 2-[(5-amino-4-phenyl-1,3-thiazol-2-yl)thio]acetamide

Database IDs

• MDL Number: MFCD11588201
• PubChem SID: 162098692
• PubChem CID: 25584327

CALCULATED PROPERTIES

• Acid pKa: 15.714962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6743029
• LogD (pH = 7.4): 1.6743575
• Log P: 1.6743582
• Molar Refractivity: 70.1775 cm^3
• Polarizability: 28.146427 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.149

Product Information

• Purity: 95+%