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

• ChemBase ID: 113871
• Molecular Formular: C8H11NO4S
• Molecular Mass: 217.24224
• Monoisotopic Mass: 217.04087884
• SMILES: N1(C(=O)SC(C1=O)CC(=O)O)CCC
• Canonical SMILES: CCCN1C(=O)SC(C1=O)CC(=O)O
• InChI: InChI=1S/C8H11NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: FLOYFTUBCQWIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971539
• PubChem SID: 162100166
• PubChem CID: 2793671

CALCULATED PROPERTIES

• Acid pKa: 3.9233618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83099115
• LogD (pH = 7.4): -2.4491704
• Log P: 0.7521945
• Molar Refractivity: 50.2382 cm^3
• Polarizability: 19.799603 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.83

Product Information

• Purity: 95+%