2-ethenyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 90329
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: n1c(C=C)scc1C(=O)O
• Canonical SMILES: C=Cc1scc(n1)C(=O)O
• InChI: InChI=1S/C6H5NO2S/c1-2-5-7-4(3-10-5)6(8)9/h2-3H,1H2,(H,8,9)
• InChIKey: ZRYJUORECNCNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-ethenyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-Vinyl-1,3-thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162104746
• PubChem CID: 28875565

CALCULATED PROPERTIES

• Acid pKa: 3.1811109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66189283
• LogD (pH = 7.4): -1.8119676
• Log P: 1.6375296
• Molar Refractivity: 37.239 cm^3
• Polarizability: 14.060355 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant