2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

• ChemBase ID: 83163
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: N1(/C(=N\C)/SC(C1=O)CC(=O)O)C
• Canonical SMILES: CN1C(=O)C(S/C/1=N/C)CC(=O)O
• InChI: InChI=1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: JYCIIMYFSHYOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• IUPAC Traditional name: [3-methyl-2-(methylimino)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• Synonyms: 2-[3-methyl-2-(methylimino)-4-oxo-1,3-thiazolan-5-yl]acetic acid

Database IDs

• CAS Number: 41306-29-0
• MDL Number: MFCD03407313
• PubChem SID: 162070282
• PubChem CID: 2779747

CALCULATED PROPERTIES

• Acid pKa: 4.0088687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3923913
• LogD (pH = 7.4): -3.046228
• Log P: 0.10920173
• Molar Refractivity: 47.9194 cm^3
• Polarizability: 18.56878 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true