N-(4-phenoxyphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229576
• Molecular Formular: C19H14N2OS
• Molecular Mass: 318.39226
• Monoisotopic Mass: 318.08268408
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H14N2OS/c1-2-6-15(7-3-1)22-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)23-19/h1-13H,(H,20,21)
• InChIKey: KOOXDKCPRBHTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-phenoxyphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(4-phenoxyphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(4-phenoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD02725637
• PubChem SID: 164285486
• PubChem CID: 2384557

CALCULATED PROPERTIES

• Acid pKa: 13.335068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.736968
• LogD (pH = 7.4): 5.737922
• Log P: 5.7379346
• Molar Refractivity: 91.329 cm^3
• Polarizability: 36.707825 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.704

Product Information

• Purity: 95%