2-({[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino}oxy)-2-methylpropanoic acid

• ChemBase ID: 76905
• Molecular Formular: C10H13N3O4S
• Molecular Mass: 271.29292
• Monoisotopic Mass: 271.06267691
• SMILES: n1c(scc1/C(=N/OC(C)(C)C(=O)O)/C(=O)C)N
• Canonical SMILES: CC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N
• InChI: InChI=1S/C10H13N3O4S/c1-5(14)7(6-4-18-9(11)12-6)13-17-10(2,3)8(15)16/h4H,1-3H3,(H2,11,12)(H,15,16)
• InChIKey: RMRSSSLHJBABQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino}oxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-({[1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino}oxy)-2-methylpropanoic acid
• Synonyms: 2-({[1-(2-Amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino}oxy)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD09864814
• PubChem SID: 162041804
• PubChem CID: 51776835

CALCULATED PROPERTIES

• Acid pKa: 2.8624885
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.30756137
• LogD (pH = 7.4): -1.7521397
• Log P: 0.8959397
• Molar Refractivity: 64.4127 cm^3
• Polarizability: 24.352835 Å^3
• Polar Surface Area: 114.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant