6-(5-fluoro-2-methoxyphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 381327
• Molecular Formular: C14H11FN2OS
• Molecular Mass: 274.3133432
• Monoisotopic Mass: 274.0576122
• SMILES: c1(nc2c(s1)cc(c1c(ccc(c1)F)OC)cc2)N
• Canonical SMILES: COc1ccc(cc1c1ccc2c(c1)sc(n2)N)F
• InChI: InChI=1S/C14H11FN2OS/c1-18-12-5-3-9(15)7-10(12)8-2-4-11-13(6-8)19-14(16)17-11/h2-7H,1H3,(H2,16,17)
• InChIKey: JZPXIPHAJGJWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-fluoro-2-methoxyphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(5-fluoro-2-methoxyphenyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(5-fluoro-2-methoxyphenyl)-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.358309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.572059
• LogD (pH = 7.4): 3.6006737
• Log P: 3.6010518
• Molar Refractivity: 73.1182 cm^3
• Polarizability: 29.86201 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -4.06
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2