N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase ID: 415667
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c12=NCCn1c(cs2)CNC(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(NCc1csc2=NCCn12)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4OS2/c1-20-9-15(13-4-2-3-5-14(13)20)23-11-16(22)19-8-12-10-24-17-18-6-7-21(12)17/h2-5,9-10H,6-8,11H2,1H3,(H,19,22)
• InChIKey: VYZHONAYUPKHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.288096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0188768
• LogD (pH = 7.4): 1.5570499
• Log P: 1.5709884
• Molar Refractivity: 102.0637 cm^3
• Polarizability: 39.53747 Å^3
• Polar Surface Area: 49.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.62
• LOG S: -3.2
• Polar Surface Area: 49.63 Å^2
• Rotatable Bonds: 5