N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 504377
• Molecular Formular: C15H12N6OS2
• Molecular Mass: 356.42538
• Monoisotopic Mass: 356.05140103
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H12N6OS2/c16-14-20-19-13(24-14)11(9-4-2-1-3-5-9)18-12(22)10-8-21-6-7-23-15(21)17-10/h1-8,11H,(H2,16,20)(H,18,22)
• InChIKey: OOCFFEPJDARCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6178224
• LogD (pH = 7.4): 1.6178559
• Log P: 1.6178565
• Molar Refractivity: 104.9179 cm^3
• Polarizability: 33.99333 Å^3
• Polar Surface Area: 98.2 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: 3.39
• LOG S: -4.69
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 4