(2E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid

• ChemBase ID: 266186
• Molecular Formular: C6H5NO2S
• Molecular Mass: 155.1744
• Monoisotopic Mass: 155.00409941
• SMILES: n1c(/C=C/C(=O)O)csc1
• Canonical SMILES: OC(=O)/C=C/c1cscn1
• InChI: InChI=1S/C6H5NO2S/c8-6(9)2-1-5-3-10-4-7-5/h1-4H,(H,8,9)/b2-1+
• InChIKey: IXZOCDJVRALXCG-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-thiazol-4-yl)prop-2-enoic acid
• Synonyms: 3-(1,3-thiazol-4-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD11180956
• PubChem SID: 164322096
• PubChem CID: 15056272

CALCULATED PROPERTIES

• Acid pKa: 3.4553452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1424958
• LogD (pH = 7.4): -2.3946688
• Log P: 0.7467348
• Molar Refractivity: 37.8212 cm^3
• Polarizability: 14.062698 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%