2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-one

• ChemBase ID: 113310
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: C1(=N)N(CC(=O)c2ccccc2)CCS1
• Canonical SMILES: O=C(c1ccccc1)CN1CCSC1=N
• InChI: InChI=1S/C11H12N2OS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9/h1-5,12H,6-8H2
• InChIKey: BWBNCWBMASOYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(2-imino-1,3-thiazolidin-3-yl)-1-phenylethanone
• Synonyms: 2-(2-Imino-thiazolidin-3-yl)-1-phenyl-ethanone hydrobromide

Database IDs

• CAS Number: 4335-26-6
• MDL Number: MFCD00790888
• PubChem SID: 162098431
• PubChem CID: 81157

CALCULATED PROPERTIES

• Acid pKa: 14.838758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5335478
• LogD (pH = 7.4): 0.747507
• Log P: 1.754058
• Molar Refractivity: 73.1845 cm^3
• Polarizability: 23.806133 Å^3
• Polar Surface Area: 44.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.131

Product Information

• Purity: 95+%
• Salt Data: HBr