6-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole

• ChemBase ID: 683266
• Molecular Formular: C15H17N5O2S2
• Molecular Mass: 363.45778
• Monoisotopic Mass: 363.08236681
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1[C@@H]1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C15H17N5O2S2/c1-10-18-12-6-5-11(8-14(12)23-10)20-15(16-9-17-20)13-4-3-7-19(13)24(2,21)22/h5-6,8-9,13H,3-4,7H2,1-2H3/t13-/m0/s1
• InChIKey: QMAHWHZLZQEKGR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-{5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole
• Synonyms: 2-methyl-6-{5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9864271
• LogD (pH = 7.4): 0.9900392
• Log P: 0.9900855
• Molar Refractivity: 92.1334 cm^3
• Polarizability: 37.37693 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.03
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 2