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

• ChemBase ID: 113862
• Molecular Formular: C6H5NO4S
• Molecular Mass: 187.1732
• Monoisotopic Mass: 186.99392865
• SMILES: N1(C(=O)S/C(=C\C(=O)O)/C1=O)C
• Canonical SMILES: OC(=O)/C=C/1\SC(=O)N(C1=O)C
• InChI: InChI=1S/C6H5NO4S/c1-7-5(10)3(2-4(8)9)12-6(7)11/h2H,1H3,(H,8,9)/b3-2-
• InChIKey: NMGOCGVPTUYRJF-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03131885
• PubChem SID: 162098896
• PubChem CID: 2049922

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.2896724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1438227
• LogD (pH = 7.4): -3.621583
• Log P: -0.10336555
• Molar Refractivity: 42.6648 cm^3
• Polarizability: 15.9310665 Å^3
• Polar Surface Area: 74.68 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 0.427

Product Information

• Purity: 95+%