{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methyl}boronic acid

• ChemBase ID: 5241
• Molecular Formular: C7H11BN4O4S
• Molecular Mass: 258.06264
• Monoisotopic Mass: 258.05940625
• SMILES: CO/N=C(\C(=O)NCB(O)O)/c1csc(N)n1
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)NCB(O)O
• InChI: InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
• InChIKey: FMYGJTQJYFMFCR-XGICHPGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methyl}boronic acid
• IUPAC Traditional name: [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methylboronic acid
• Synonyms: [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID

Database IDs

• PubChem SID: 160968670; 99444070
• PubChem CID: 9600412

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.932444
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.4002262
• LogD (pH = 7.4): 0.40275568
• Log P: 0.4028
• Molar Refractivity: 56.1419 cm^3
• Polarizability: 22.693687 Å^3
• Polar Surface Area: 130.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.48
• LOG S: -3.1
• Solubility (Water): 2.07e-01 g/l

DETAILS

DrugBank - DB07599

Drug information: experimental