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

• ChemBase ID: 113452
• Molecular Formular: C5H3NO4S
• Molecular Mass: 173.14662
• Monoisotopic Mass: 172.97827858
• SMILES: N1C(=O)S/C(=C\C(=O)O)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/C(=O)O)/S1
• InChI: InChI=1S/C5H3NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h1H,(H,7,8)(H,6,9,10)/b2-1-
• InChIKey: GZMAUGAAAMRIDY-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5374-29-8
• MDL Number: MFCD01556830
• PubChem SID: 162097992
• PubChem CID: 1580508

CALCULATED PROPERTIES

• Acid pKa: 2.1176984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4775047
• LogD (pH = 7.4): -3.9623065
• Log P: -0.32704163
• Molar Refractivity: 37.7681 cm^3
• Polarizability: 14.130336 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.23

Product Information

• Purity: 95+%