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

• ChemBase ID: 232151
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: n1c(sc2c1cccc2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1nc2c(s1)cccc2
• InChI: InChI=1S/C10H7NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
• InChIKey: LLWKVCNWFMPGGM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,3-benzothiazol-2-yl)acrylic acid; 3-Benzothiazol-2-yl-acrylic acid

Database IDs

• CAS Number: 123530-67-6
• MDL Number: MFCD00498593
• PubChem SID: 164288061
• PubChem CID: 2147990

CALCULATED PROPERTIES

• Acid pKa: 3.9190567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8892708
• LogD (pH = 7.4): -0.7151751
• Log P: 2.3905222
• Molar Refractivity: 53.5327 cm^3
• Polarizability: 21.4878 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%