6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 5970
• Molecular Formular: C19H16FN3OS
• Molecular Mass: 353.4132432
• Monoisotopic Mass: 353.09981137
• SMILES: c12c(ccc(c3c(c4c(cccc4)F)nco3)c1)nc(NC(C)C)s2
• Canonical SMILES: CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C
• InChI: InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
• InChIKey: FQYJTHIYAQQJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-isopropyl-1,3-benzothiazol-2-amine
• Synonyms: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 160969395; 99444823
• PubChem CID: 24755476

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.337509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.72748
• LogD (pH = 7.4): 4.728762
• Log P: 4.7287784
• Molar Refractivity: 96.6669 cm^3
• Polarizability: 39.83717 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.13
• LOG S: -4.33
• Solubility (Water): 1.64e-02 g/l

DETAILS

DrugBank - DB08352

Drug information: experimental