2-methyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}-1,3-benzothiazole

• ChemBase ID: 740570
• Molecular Formular: C16H15N3O2S2
• Molecular Mass: 345.4392
• Monoisotopic Mass: 345.06056874
• SMILES: S(=O)(=O)(N1CC(C1)c1ccncc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H15N3O2S2/c1-11-18-15-3-2-14(8-16(15)22-11)23(20,21)19-9-13(10-19)12-4-6-17-7-5-12/h2-8,13H,9-10H2,1H3
• InChIKey: PMEIVHXXIIZZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]sulfonyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-6-[3-(pyridin-4-yl)azetidin-1-ylsulfonyl]-1,3-benzothiazole
• Synonyms: 2-methyl-6-{[3-(4-pyridinyl)-1-azetidinyl]sulfonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.459187
• LogD (pH = 7.4): 1.572104
• Log P: 1.5738093
• Molar Refractivity: 88.7716 cm^3
• Polarizability: 36.15576 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.84
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2