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

• ChemBase ID: 43405
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c1(nc(c(s1)C(=O)C)C)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1Nc1nc(c(s1)C(=O)C)C)OC
• InChI: InChI=1S/C14H16N2O3S/c1-8-13(9(2)17)20-14(15-8)16-11-7-10(18-3)5-6-12(11)19-4/h5-7H,1-4H3,(H,15,16)
• InChIKey: DYIVNLBDEYHCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,5-dimethoxyphenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(2,5-dimethoxyphenyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone
• Synonyms: 1-[2-(2,5-Dimethoxyanilino)-4-methyl-1,3-thiazol-5-yl]-1-ethanone; 1-[2-(2,5-Dimethoxyanilino)-4-methyl-1,3-thiazol-5-yl]ethan-1-one; 5-Acetyl-2-[(2,5-dimethoxyphenyl)amino]-4-methyl-1,3-thiazole

Database IDs

• CAS Number: 398472-44-1
• MDL Number: MFCD02110102
• PubChem SID: 162048168
• PubChem CID: 872996

CALCULATED PROPERTIES

• Polarizability: 29.419579 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.714108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2622552
• LogD (pH = 7.4): 2.2621226
• Log P: 2.2623289
• Molar Refractivity: 76.9307 cm^3

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%