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

• ChemBase ID: 113863
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: N1(C(=O)S/C(=C\C(=O)O)/C1=O)CC
• Canonical SMILES: CCN1C(=O)S/C(=C\C(=O)O)/C1=O
• InChI: InChI=1S/C7H7NO4S/c1-2-8-6(11)4(3-5(9)10)13-7(8)12/h3H,2H2,1H3,(H,9,10)/b4-3-
• InChIKey: BLWUIWKYAWRDMW-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03131886
• PubChem SID: 162099001
• PubChem CID: 1580638

CALCULATED PROPERTIES

• Acid pKa: 2.4372897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6820905
• LogD (pH = 7.4): -3.2603025
• Log P: 0.2534424
• Molar Refractivity: 47.4134 cm^3
• Polarizability: 17.738674 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.768

Product Information

• Purity: 95+%