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

• ChemBase ID: 229584
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: C1(=NC(CS1)CC)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC1CSC(=N1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H16N2OS/c1-3-11-8-17-13(14-11)15-12-6-4-10(5-7-12)9(2)16/h4-7,11H,3,8H2,1-2H3,(H,14,15)
• InChIKey: DBWLILIGTOMLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl}ethanone
• Synonyms: 1-[4-(4-Ethyl-4,5-dihydro-thiazol-2-ylamino)-phenyl]-ethanone

Database IDs

• MDL Number: MFCD02725630
• PubChem SID: 164285494
• PubChem CID: 3752938

CALCULATED PROPERTIES

• Acid pKa: 16.436653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.58703
• LogD (pH = 7.4): 2.8813279
• Log P: 2.886749
• Molar Refractivity: 73.3739 cm^3
• Polarizability: 27.48943 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%