2-amino-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 117262
• Molecular Formular: C7H11N3O2S
• Molecular Mass: 201.24614
• Monoisotopic Mass: 201.05719761
• SMILES: c1(nc(sc1)N)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1csc(n1)N
• InChI: InChI=1S/C7H11N3O2S/c1-12-3-2-9-6(11)5-4-13-7(8)10-5/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)
• InChIKey: GQKCMGVSYSWBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-Amino-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD09864138
• PubChem SID: 162102024
• PubChem CID: 42281851

CALCULATED PROPERTIES

• Acid pKa: 14.683527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0995456
• LogD (pH = 7.4): -0.09944745
• Log P: -0.09944618
• Molar Refractivity: 50.0867 cm^3
• Polarizability: 18.442717 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.655

Product Information

• Purity: 95+%