1-{4-[(1,3-benzothiazol-2-yl)amino]phenyl}ethan-1-one

• ChemBase ID: 229579
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H12N2OS/c1-10(18)11-6-8-12(9-7-11)16-15-17-13-4-2-3-5-14(13)19-15/h2-9H,1H3,(H,16,17)
• InChIKey: GUPDDDSFYSEZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1,3-benzothiazol-2-yl)amino]phenyl}ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]ethanone
• Synonyms: 1-[4-(Benzothiazol-2-ylamino)-phenyl]-ethanone

Database IDs

• MDL Number: MFCD02725636
• PubChem SID: 164285489
• PubChem CID: 2384554

CALCULATED PROPERTIES

• Acid pKa: 12.175998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7943404
• LogD (pH = 7.4): 3.795276
• Log P: 3.795295
• Molar Refractivity: 75.491 cm^3
• Polarizability: 30.08551 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.188

Product Information

• Purity: 95%