N-{4-[(difluoromethyl)sulfanyl]phenyl}-1,3-benzothiazol-2-amine

• ChemBase ID: 229674
• Molecular Formular: C14H10F2N2S2
• Molecular Mass: 308.3694064
• Monoisotopic Mass: 308.02534677
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)Nc1nc2c(s1)cccc2)F
• InChI: InChI=1S/C14H10F2N2S2/c15-13(16)19-10-7-5-9(6-8-10)17-14-18-11-3-1-2-4-12(11)20-14/h1-8,13H,(H,17,18)
• InChIKey: OCYQPGNKBMVSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(difluoromethyl)sulfanyl]phenyl}-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-{4-[(difluoromethyl)sulfanyl]phenyl}-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(4-difluoromethylsulfanyl-phenyl)-amine

Database IDs

• MDL Number: MFCD03150325
• PubChem SID: 164285584
• PubChem CID: 2384861

CALCULATED PROPERTIES

• Acid pKa: 12.650466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9244595
• LogD (pH = 7.4): 5.925404
• Log P: 5.9254184
• Molar Refractivity: 78.0249 cm^3
• Polarizability: 30.62966 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.611

Product Information

• Purity: 95%