1-{2-[(4-ethylphenyl)amino]-1,3-thiazol-5-yl}ethan-1-one

• ChemBase ID: 43403
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(sc(cn1)C(=O)C)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Nc1ncc(s1)C(=O)C
• InChI: InChI=1S/C13H14N2OS/c1-3-10-4-6-11(7-5-10)15-13-14-8-12(17-13)9(2)16/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: QYELBLGFCXDABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-ethylphenyl)amino]-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(4-ethylphenyl)amino]-1,3-thiazol-5-yl}ethanone
• Synonyms: 1-[2-(4-Ethylanilino)-1,3-thiazol-5-yl]-1-ethanone

Database IDs

• MDL Number: MFCD09607947
• PubChem SID: 162048166
• PubChem CID: 24213833

CALCULATED PROPERTIES

• Acid pKa: 12.890803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.404186
• LogD (pH = 7.4): 3.4042888
• Log P: 3.4042914
• Molar Refractivity: 69.055 cm^3
• Polarizability: 26.1883 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%