1-{4-ethoxy-3-[(2-imino-2,3-dihydro-1,3-thiazol-3-yl)methyl]phenyl}ethan-1-one hydrochloride

• ChemBase ID: 249666
• Molecular Formular: C14H17ClN2O2S
• Molecular Mass: 312.81498
• Monoisotopic Mass: 312.06992647
• SMILES: n1(c(=N)scc1)Cc1cc(C(=O)C)ccc1OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1Cn1ccsc1=N)C(=O)C.Cl
• InChI: InChI=1S/C14H16N2O2S.ClH/c1-3-18-13-5-4-11(10(2)17)8-12(13)9-16-6-7-19-14(16)15;/h4-8,15H,3,9H2,1-2H3;1H
• InChIKey: FLKGFYQKDZFRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-ethoxy-3-[(2-imino-2,3-dihydro-1,3-thiazol-3-yl)methyl]phenyl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{4-ethoxy-3-[(2-imino-1,3-thiazol-3-yl)methyl]phenyl}ethanone hydrochloride
• Synonyms: 1-{4-ethoxy-3-[(2-imino-1,3-thiazol-3(2H)-yl)methyl]phenyl}ethanone hydrochloride

Database IDs

• MDL Number: MFCD07312590
• PubChem SID: 164305576
• PubChem CID: 16248805

CALCULATED PROPERTIES

• Acid pKa: 16.239222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28499493
• LogD (pH = 7.4): 1.8084162
• Log P: 2.2330043
• Molar Refractivity: 88.9254 cm^3
• Polarizability: 29.763329 Å^3
• Polar Surface Area: 53.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.608

Product Information

• Purity: 95%
• Salt Data: HCl