2-[2-(2-methoxyacetamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 117443
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C8H10N2O4S/c1-14-3-6(11)10-8-9-5(4-15-8)2-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
• InChIKey: ACWDTUKXBPVMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyacetamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-methoxyacetamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(Methoxyacetyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09045508
• PubChem SID: 162102077
• PubChem CID: 16773176

CALCULATED PROPERTIES

• Acid pKa: 3.5283508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5610638
• LogD (pH = 7.4): -2.9636364
• Log P: 0.40347603
• Molar Refractivity: 52.9917 cm^3
• Polarizability: 19.976053 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.352

Product Information

• Purity: 95+%