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

• ChemBase ID: 43404
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(sc(cn1)C(=O)C)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1Nc1ncc(s1)C(=O)C)OC
• InChI: InChI=1S/C13H14N2O3S/c1-8(16)12-7-14-13(19-12)15-10-6-9(17-2)4-5-11(10)18-3/h4-7H,1-3H3,(H,14,15)
• InChIKey: FZCULTVCNUDOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09607948
• PubChem SID: 162048167
• PubChem CID: 24213834

CALCULATED PROPERTIES

• Acid pKa: 10.643853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1308599
• LogD (pH = 7.4): 2.130716
• Log P: 2.1309588
• Molar Refractivity: 72.3392 cm^3
• Polarizability: 27.669264 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%