2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 28176
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: N1C(C(=O)O)CSC1c1cc(c(c(c1)OCC)O)Br
• Canonical SMILES: CCOc1cc(cc(c1O)Br)C1SCC(N1)C(=O)O
• InChI: InChI=1S/C12H14BrNO4S/c1-2-18-9-4-6(3-7(13)10(9)15)11-14-8(5-19-11)12(16)17/h3-4,8,11,14-15H,2,5H2,1H3,(H,16,17)
• InChIKey: RKOSVMICMGPCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-(3-Bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971992
• PubChem SID: 160991483
• PubChem CID: 46736084

CALCULATED PROPERTIES

• Acid pKa: 1.8280149
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.042986535
• LogD (pH = 7.4): -0.82675433
• Log P: 0.0060344217
• Molar Refractivity: 76.0869 cm^3
• Polarizability: 29.990164 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false