3-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-1-yl)-1,2-benzothiazole

• ChemBase ID: 577303
• Molecular Formular: C17H15N5OS2
• Molecular Mass: 369.4639
• Monoisotopic Mass: 369.07180213
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(c2nsc3c2cccc3)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C17H15N5OS2/c23-16(13-11-22-9-10-24-17(22)18-13)21-7-5-20(6-8-21)15-12-3-1-2-4-14(12)25-19-15/h1-4,9-11H,5-8H2
• InChIKey: BMHBFHGHRYLBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-1-yl)-1,2-benzothiazole
• IUPAC Traditional name: 3-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperazin-1-yl)-1,2-benzothiazole
• Synonyms: 3-[4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-piperazinyl]-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8743205
• LogD (pH = 7.4): 2.8749788
• Log P: 2.8749871
• Molar Refractivity: 111.0496 cm^3
• Polarizability: 37.49439 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -5.06
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2