2-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid

• ChemBase ID: 14595
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: C1(C(=O)N(C(=O)S1)C)CC(=O)O
• Canonical SMILES: OC(=O)CC1SC(=O)N(C1=O)C
• InChI: InChI=1S/C6H7NO4S/c1-7-5(10)3(2-4(8)9)12-6(7)11/h3H,2H2,1H3,(H,8,9)
• InChIKey: DTDAHRTUQJWDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
• IUPAC Traditional name: (3-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
• Synonyms: (3-Methyl-2,4-dioxo-thiazolidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD03131883
• PubChem SID: 160977902
• PubChem CID: 2793673

CALCULATED PROPERTIES

• Acid pKa: 3.662106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.962546
• LogD (pH = 7.4): -3.4474807
• Log P: -0.12713586
• Molar Refractivity: 40.9656 cm^3
• Polarizability: 16.181095 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.125

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%