2-fluoro-5-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline

• ChemBase ID: 114283
• Molecular Formular: C12H10FN3S
• Molecular Mass: 247.2913032
• Monoisotopic Mass: 247.05794656
• SMILES: c12n(cc(n1)c1cc(c(cc1)F)N)c(cs2)C
• Canonical SMILES: Fc1ccc(cc1N)c1cn2c(n1)scc2C
• InChI: InChI=1S/C12H10FN3S/c1-7-6-17-12-15-11(5-16(7)12)8-2-3-9(13)10(14)4-8/h2-6H,14H2,1H3
• InChIKey: KDEVNXJQAOJEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 2-fluoro-5-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: [2-fluoro-5-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]amine

Database IDs

• MDL Number: MFCD21091637
• PubChem SID: 162099375
• PubChem CID: 52903492

CALCULATED PROPERTIES

• Acid pKa: 18.435635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2883098
• LogD (pH = 7.4): 2.2982714
• Log P: 2.2984
• Molar Refractivity: 78.3431 cm^3
• Polarizability: 25.475784 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.323

Product Information

• Purity: 95%