2-[2,4-dioxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-5-yl]acetic acid

• ChemBase ID: 113719
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: N1(C(=O)SC(C1=O)CC(=O)O)CC=C
• Canonical SMILES: C=CCN1C(=O)SC(C1=O)CC(=O)O
• InChI: InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)
• InChIKey: PNQJWMJTSARPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dioxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [2,4-dioxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-5-yl]acetic acid
• Synonyms: (3-Allyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD06496454
• PubChem SID: 162098049
• PubChem CID: 3159769

CALCULATED PROPERTIES

• Acid pKa: 3.8629463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0373143
• LogD (pH = 7.4): -2.6282263
• Log P: 0.604114
• Molar Refractivity: 50.1283 cm^3
• Polarizability: 19.547039 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.537

Product Information

• Purity: 95+%