N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase ID: 661888
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O2S2/c1-11-13(22-10-17-11)7-8-18(2)15(20)9-19-16(21)12-5-3-4-6-14(12)23-19/h3-6,10H,7-9H2,1-2H3
• InChIKey: HZXMTNANXKCUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• Synonyms: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.057991
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.63541
• LogD (pH = 7.4): 1.6357337
• Log P: 1.6357378
• Molar Refractivity: 91.1674 cm^3
• Polarizability: 35.054646 Å^3
• Polar Surface Area: 53.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -3.09
• Polar Surface Area: 55.2 Å^2