5-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-1,3-benzothiazole

• ChemBase ID: 504863
• Molecular Formular: C15H12N4OS
• Molecular Mass: 296.34698
• Monoisotopic Mass: 296.07318202
• SMILES: c1(c2n(c3cc4ncsc4cc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1ccc2c(c1)ncs2
• InChI: InChI=1S/C15H12N4OS/c1-2-10-7-13(20-18-10)15-16-5-6-19(15)11-3-4-14-12(8-11)17-9-21-14/h3-9H,2H2,1H3
• InChIKey: BEOIXFAIZAMBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 5-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]-1,3-benzothiazole
• Synonyms: 5-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9961345
• LogD (pH = 7.4): 3.0175774
• Log P: 3.017859
• Molar Refractivity: 100.7166 cm^3
• Polarizability: 32.57525 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.81
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3