4-(2,4-dioxoimidazolidin-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide

• ChemBase ID: 448664
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc3n(c2)CCS3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5O3S/c22-13-9-21(15(24)19-13)12-3-1-10(2-4-12)14(23)17-7-11-8-20-5-6-25-16(20)18-11/h1-4,8H,5-7,9H2,(H,17,23)(H,19,22,24)
• InChIKey: XZLOBNPYCBJXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}benzamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0645075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25598276
• LogD (pH = 7.4): 0.28838533
• Log P: 0.29813823
• Molar Refractivity: 92.1038 cm^3
• Polarizability: 34.64221 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.59
• LOG S: -2.61
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4