4-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116364
• Molecular Formular: C13H13FN4S
• Molecular Mass: 276.3325232
• Monoisotopic Mass: 276.08449566
• SMILES: n1c(sc2c1c(F)ccc2)NCCCn1cncc1
• Canonical SMILES: Fc1cccc2c1nc(s2)NCCCn1cncc1
• InChI: InChI=1S/C13H13FN4S/c14-10-3-1-4-11-12(10)17-13(19-11)16-5-2-7-18-8-6-15-9-18/h1,3-4,6,8-9H,2,5,7H2,(H,16,17)
• InChIKey: XOVLZYMLNPZDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-fluoro-N-[3-(imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631708
• PubChem SID: 162101858
• PubChem CID: 45496436

CALCULATED PROPERTIES

• Acid pKa: 15.977369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.847107
• LogD (pH = 7.4): 2.3114214
• Log P: 2.3800886
• Molar Refractivity: 73.8181 cm^3
• Polarizability: 28.271463 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.303

Product Information

• Purity: 95+%