6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 340088
• Molecular Formular: C18H14N4O2S2
• Molecular Mass: 382.45936
• Monoisotopic Mass: 382.05581771
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H14N4O2S2/c23-16(11-10-19-18-22(17(11)24)8-9-25-18)21-7-3-5-13(21)15-20-12-4-1-2-6-14(12)26-15/h1-2,4,6,8-10,13H,3,5,7H2
• InChIKey: NCKDHGVTOBZDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6704423
• LogD (pH = 7.4): 2.670485
• Log P: 2.6704857
• Molar Refractivity: 99.8018 cm^3
• Polarizability: 39.45816 Å^3
• Polar Surface Area: 65.87 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: 0.25
• LOG S: -3.51
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 2