(2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-2-phenylacetamide

• ChemBase ID: 717176
• Molecular Formular: C14H12N4O2S
• Molecular Mass: 300.33568
• Monoisotopic Mass: 300.06809664
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)[C@H](c1ccccc1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H12N4O2S/c15-12(19)11(9-4-2-1-3-5-9)17-13(20)10-8-18-6-7-21-14(18)16-10/h1-8,11H,(H2,15,19)(H,17,20)/t11-/m0/s1
• InChIKey: PRMPPHKZXPCEHS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.224207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8608555
• LogD (pH = 7.4): 0.86088705
• Log P: 0.8608875
• Molar Refractivity: 89.3802 cm^3
• Polarizability: 29.358448 Å^3
• Polar Surface Area: 89.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.79
• Polar Surface Area: 89.49 Å^2