4-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,3-thiazol-2-amine

• ChemBase ID: 16055
• Molecular Formular: C9H8N4S2
• Molecular Mass: 236.31662
• Monoisotopic Mass: 236.01903828
• SMILES: c1(c2nc(sc2)N)n2c(nc1C)scc2
• Canonical SMILES: Nc1scc(n1)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C9H8N4S2/c1-5-7(6-4-15-8(10)12-6)13-2-3-14-9(13)11-5/h2-4H,1H3,(H2,10,12)
• InChIKey: OFRXMIXTYCQPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,3-thiazol-2-amine
• Synonyms: 4-(6-Methyl-imidazo[2,1-b]thiazol-5-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD02329982
• PubChem SID: 160979362
• PubChem CID: 882238

CALCULATED PROPERTIES

• Acid pKa: 16.54998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3299992
• LogD (pH = 7.4): 1.3388859
• Log P: 1.339
• Molar Refractivity: 72.1277 cm^3
• Polarizability: 23.613188 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false