3-hydroxy-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}propanoic acid

• ChemBase ID: 535208
• Molecular Formular: C9H9N3O4S
• Molecular Mass: 255.25046
• Monoisotopic Mass: 255.03137678
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(C(=O)O)CO
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C9H9N3O4S/c13-4-6(8(15)16)10-7(14)5-3-12-1-2-17-9(12)11-5/h1-3,6,13H,4H2,(H,10,14)(H,15,16)
• InChIKey: ALMNNGCNNWHCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}propanoic acid
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)serine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5417056
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7064595
• LogD (pH = 7.4): -4.1119123
• Log P: -0.746745
• Molar Refractivity: 69.2377 cm^3
• Polarizability: 21.773369 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.38
• LOG S: -1.39
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 4