5-{imidazo[2,1-b][1,3]thiazol-6-yl}-2-methoxyaniline

• ChemBase ID: 114284
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12nc(cn1ccs2)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H11N3OS/c1-16-11-3-2-8(6-9(11)13)10-7-15-4-5-17-12(15)14-10/h2-7H,13H2,1H3
• InChIKey: STUOMPARAVXKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[2,1-b][1,3]thiazol-6-yl}-2-methoxyaniline
• IUPAC Traditional name: 5-{imidazo[2,1-b][1,3]thiazol-6-yl}-2-methoxyaniline
• Synonyms: (5-imidazo[2,1-b][1,3]thiazol-6-yl-2-methoxyphenyl)amine

Database IDs

• MDL Number: MFCD21091638
• PubChem SID: 162100634
• PubChem CID: 52903493

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.881048
• LogD (pH = 7.4): 1.8915646
• Log P: 1.8917
• Molar Refractivity: 79.4402 cm^3
• Polarizability: 26.57241 Å^3
• Polar Surface Area: 52.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.463

Product Information

• Purity: 95%