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

• ChemBase ID: 228843
• Molecular Formular: C8H5ClN2O2S
• Molecular Mass: 228.6555
• Monoisotopic Mass: 227.97602609
• SMILES: n1c2n(c(c1Cl)/C=C/C(=O)O)ccs2
• Canonical SMILES: OC(=O)/C=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C8H5ClN2O2S/c9-7-5(1-2-6(12)13)11-3-4-14-8(11)10-7/h1-4H,(H,12,13)/b2-1+
• InChIKey: ZBYRHXXVGNUDRH-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988564
• PubChem SID: 164284753
• PubChem CID: 2434895

CALCULATED PROPERTIES

• Acid pKa: 3.3473268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35092032
• LogD (pH = 7.4): -1.6931287
• Log P: 1.6089088
• Molar Refractivity: 66.2579 cm^3
• Polarizability: 19.964268 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%