(2E)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 41061
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: s1c(cnc1c1ccc(cc1)Cl)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cnc(s1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H13ClN2OS/c1-17(2)8-7-12(18)13-9-16-14(19-13)10-3-5-11(15)6-4-10/h3-9H,1-2H3/b8-7+
• InChIKey: RJIULOFFGAUSNL-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-[2-(4-Chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)-2-propen-1-one

Database IDs

• MDL Number: MFCD00974303
• PubChem SID: 162045824
• PubChem CID: 5929094

CALCULATED PROPERTIES

• Acid pKa: 15.76558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7801466
• LogD (pH = 7.4): 3.2830002
• Log P: 3.2952685
• Molar Refractivity: 89.7119 cm^3
• Polarizability: 30.422812 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%