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

• ChemBase ID: 114279
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: c12nc(cn1CCS2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cn2c(n1)SCC2
• InChI: InChI=1S/C11H11N3S/c12-9-3-1-2-8(6-9)10-7-14-4-5-15-11(14)13-10/h1-3,6-7H,4-5,12H2
• InChIKey: FEQNFBGFDOIMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16630775
• PubChem SID: 162099451
• PubChem CID: 33676303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.136259
• LogD (pH = 7.4): 2.1635034
• Log P: 2.1638584
• Molar Refractivity: 63.8405 cm^3
• Polarizability: 25.194914 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.924

Product Information

• Purity: 95+%