2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide

• ChemBase ID: 351957
• Molecular Formular: C11H12N6OS3
• Molecular Mass: 340.44758
• Monoisotopic Mass: 340.02347203
• SMILES: c12n(cc(n1)CCNC(=O)CSc1sc(nn1)N)ccs2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C11H12N6OS3/c12-9-15-16-11(21-9)20-6-8(18)13-2-1-7-5-17-3-4-19-10(17)14-7/h3-5H,1-2,6H2,(H2,12,15)(H,13,18)
• InChIKey: NVICPYVOCUDWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34304288
• LogD (pH = 7.4): 0.36217892
• Log P: 0.36242864
• Molar Refractivity: 96.9904 cm^3
• Polarizability: 31.43883 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.37
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 6