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

• ChemBase ID: 114277
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c12n(cc(n1)c1cc(N)ccc1)c(cs2)C
• Canonical SMILES: Nc1cccc(c1)c1cn2c(n1)scc2C
• InChI: InChI=1S/C12H11N3S/c1-8-7-16-12-14-11(6-15(8)12)9-3-2-4-10(13)5-9/h2-7H,13H2,1H3
• InChIKey: PWVMOAXXVZCWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11602052
• PubChem SID: 162099317
• PubChem CID: 28325510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1423619
• LogD (pH = 7.4): 2.1586885
• Log P: 2.1589
• Molar Refractivity: 78.1267 cm^3
• Polarizability: 25.826956 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.172

Product Information

• Purity: 95+%