methyl 2-(2-imino-1,3-thiazolidin-3-yl)acetate

• ChemBase ID: 113419
• Molecular Formular: C6H10N2O2S
• Molecular Mass: 174.2208
• Monoisotopic Mass: 174.04629857
• SMILES: C1(=N)N(CC(=O)OC)CCS1
• Canonical SMILES: COC(=O)CN1CCSC1=N
• InChI: InChI=1S/C6H10N2O2S/c1-10-5(9)4-8-2-3-11-6(8)7/h7H,2-4H2,1H3
• InChIKey: CGXRZECJZLGZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-imino-1,3-thiazolidin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(2-imino-1,3-thiazolidin-3-yl)acetate
• Synonyms: Methyl (2-imino-1,3-thiazolidin-3-yl)acetate hydrobromide

Database IDs

• MDL Number: MFCD04971594
• PubChem SID: 162098855
• PubChem CID: 2049065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9241242
• LogD (pH = 7.4): -0.41466865
• Log P: 0.14571296
• Molar Refractivity: 54.1365 cm^3
• Polarizability: 16.832539 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.557

Product Information

• Purity: 95+%
• Salt Data: HBr