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

• ChemBase ID: 249631
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: C1(=NCC(S1)CC)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC1CN=C(S1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H16N2OS/c1-3-12-8-14-13(17-12)15-11-6-4-10(5-7-11)9(2)16/h4-7,12H,3,8H2,1-2H3,(H,14,15)
• InChIKey: BQGIEEQCVPLFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07314011
• PubChem SID: 164305541
• PubChem CID: 4962548

CALCULATED PROPERTIES

• Acid pKa: 16.436647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4444218
• LogD (pH = 7.4): 2.8521614
• Log P: 2.8609247
• Molar Refractivity: 73.3461 cm^3
• Polarizability: 27.490004 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%