ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 42346
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2S/c1-3-17-13(16)11-8(2)15-12(18-11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3
• InChIKey: GQDMHBKOGBVDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 54001-12-6
• MDL Number: MFCD00141958
• PubChem SID: 162047109
• PubChem CID: 2743519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.884945
• LogD (pH = 7.4): 3.884948
• Log P: 3.884948
• Molar Refractivity: 82.3223 cm^3
• Polarizability: 28.316095 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%