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

• ChemBase ID: 117254
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: n1c(scc1CC(=O)NCCOC)N
• Canonical SMILES: COCCNC(=O)Cc1csc(n1)N
• InChI: InChI=1S/C8H13N3O2S/c1-13-3-2-10-7(12)4-6-5-14-8(9)11-6/h5H,2-4H2,1H3,(H2,9,11)(H,10,12)
• InChIKey: UMGFHXLTMLKIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)acetamide
• Synonyms: 2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxyethyl)acetamide

Database IDs

• MDL Number: MFCD09864131
• PubChem SID: 162101967
• PubChem CID: 42281844

CALCULATED PROPERTIES

• Acid pKa: 14.988278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16118109
• LogD (pH = 7.4): -0.119835876
• Log P: -0.11928079
• Molar Refractivity: 54.1381 cm^3
• Polarizability: 20.446861 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.567

Product Information

• Purity: 95+%