2-[(5Z)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene]acetic acid

• ChemBase ID: 113864
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: N1(C(=O)S/C(=C\C(=O)O)/C1=O)CCC
• Canonical SMILES: CCCN1C(=O)S/C(=C\C(=O)O)/C1=O
• InChI: InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h4H,2-3H2,1H3,(H,10,11)/b5-4-
• InChIKey: AVKQRVWJCAALFZ-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03131887
• PubChem SID: 162100143
• PubChem CID: 1580633

CALCULATED PROPERTIES

• Acid pKa: 2.5646493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0613794
• LogD (pH = 7.4): -2.7325497
• Log P: 0.7759648
• Molar Refractivity: 51.9374 cm^3
• Polarizability: 19.551868 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.382

Product Information

• Purity: 95+%