2-(2-imino-1,3-thiazolidin-3-yl)acetic acid

• ChemBase ID: 113348
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: C1(=N)N(CC(=O)O)CCS1
• Canonical SMILES: OC(=O)CN1CCSC1=N
• InChI: InChI=1S/C5H8N2O2S/c6-5-7(1-2-10-5)3-4(8)9/h6H,1-3H2,(H,8,9)
• InChIKey: QLTLFBGKRUADQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-1,3-thiazolidin-3-yl)acetic acid
• IUPAC Traditional name: (2-imino-1,3-thiazolidin-3-yl)acetic acid
• Synonyms: (2-Imino-1,3-thiazolidin-3-yl)acetic acid hydrobromide

Database IDs

• MDL Number: MFCD02250829
• PubChem SID: 162098374
• PubChem CID: 316539

CALCULATED PROPERTIES

• Acid pKa: 2.600321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6455497
• LogD (pH = 7.4): -1.6527413
• Log P: -1.6454517
• Molar Refractivity: 49.3674 cm^3
• Polarizability: 14.7740965 Å^3
• Polar Surface Area: 64.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.293

Product Information

• Purity: 95+%
• Salt Data: HBr