(2E)-3-{2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl}prop-2-enoic acid

• ChemBase ID: 252163
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c12n(c(c(n1)C)/C=C/C(=O)O)cc(s2)C
• Canonical SMILES: Cc1nc2n(c1/C=C/C(=O)O)cc(s2)C
• InChI: InChI=1S/C10H10N2O2S/c1-6-5-12-8(3-4-9(13)14)7(2)11-10(12)15-6/h3-5H,1-2H3,(H,13,14)/b4-3+
• InChIKey: URVNGDQIJADOOF-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl}prop-2-enoic acid
• Synonyms: (2E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD08246129
• PubChem SID: 164308073
• PubChem CID: 16227108

CALCULATED PROPERTIES

• Acid pKa: 3.373216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.086260006
• LogD (pH = 7.4): -1.4764124
• Log P: 0.50908333
• Molar Refractivity: 70.0396 cm^3
• Polarizability: 21.427284 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%