3-(2,5-dioxoimidazolidin-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase ID: 542125
• Molecular Formular: C12H13N5O3S
• Molecular Mass: 307.32832
• Monoisotopic Mass: 307.0739103
• SMILES: c12nc(cn1ccs2)CNC(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(NCc1cn2c(n1)scc2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C12H13N5O3S/c18-9(2-1-8-10(19)16-11(20)15-8)13-5-7-6-17-3-4-21-12(17)14-7/h3-4,6,8H,1-2,5H2,(H,13,18)(H2,15,16,19,20)
• InChIKey: KIDMYERBDLHSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxoimidazolidin-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633654
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.201864
• LogD (pH = 7.4): -1.1945493
• Log P: -1.1919235
• Molar Refractivity: 84.5941 cm^3
• Polarizability: 27.96565 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.55
• LOG S: -2.28
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 5