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

• ChemBase ID: 558170
• Molecular Formular: C11H12N4O4S
• Molecular Mass: 296.30238
• Monoisotopic Mass: 296.05792588
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CNC(=O)c1nc2n(c1)ccs2)NCCC(=O)O
• InChI: InChI=1S/C11H12N4O4S/c16-8(12-2-1-9(17)18)5-13-10(19)7-6-15-3-4-20-11(15)14-7/h3-4,6H,1-2,5H2,(H,12,16)(H,13,19)(H,17,18)
• InChIKey: MEHBFZUCVRZZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6060116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0313587
• LogD (pH = 7.4): -4.479573
• Log P: -1.1368698
• Molar Refractivity: 80.703 cm^3
• Polarizability: 26.02742 Å^3
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.33
• LOG S: -2.95
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 6