4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}aniline

• ChemBase ID: 229901
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(n2c(nc1C)scc2)C(=O)c1ccc(N)cc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)c1ccc(cc1)N
• InChI: InChI=1S/C13H11N3OS/c1-8-11(16-6-7-18-13(16)15-8)12(17)9-2-4-10(14)5-3-9/h2-7H,14H2,1H3
• InChIKey: OTACDDKNNYWJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}aniline
• IUPAC Traditional name: 4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}aniline
• Synonyms: (4-Amino-phenyl)-(6-methyl-imidazo[2,1-b]thiazol-5-yl)-methanone

Database IDs

• MDL Number: MFCD03476795
• PubChem SID: 164285811
• PubChem CID: 3778578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2153031
• LogD (pH = 7.4): 1.2170774
• Log P: 1.2171
• Molar Refractivity: 83.2573 cm^3
• Polarizability: 26.540472 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%