4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-yl}aniline

• ChemBase ID: 81808
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1c2n(cc1c1ccc(cc1)N)CCS2
• Canonical SMILES: Nc1ccc(cc1)c1cn2c(n1)SCC2
• InChI: InChI=1S/C11H11N3S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-4,7H,5-6,12H2
• InChIKey: JYDVTSQQZMZVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: 4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)aniline; [4-(2,3-dihydroimidazo[2,1-{b}][1,3]thiazol-6-yl)phenyl]amine

Database IDs

• CAS Number: 4335-34-6
• MDL Number: MFCD02678060
• PubChem SID: 162068927
• PubChem CID: 2777784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1385684
• LogD (pH = 7.4): 2.1635325
• Log P: 2.1638584
• Molar Refractivity: 63.8405 cm^3
• Polarizability: 25.19059 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.887

Product Information

• Purity: 90%; 95+%