ethyl 2-[(3-hydroxyphenyl)amino]-1,3-thiazole-4-carboxylate

• ChemBase ID: 804029
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: s1c(nc(c1)C(=O)OCC)Nc1cc(ccc1)O
• Canonical SMILES: CCOC(=O)c1csc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C12H12N2O3S/c1-2-17-11(16)10-7-18-12(14-10)13-8-4-3-5-9(15)6-8/h3-7,15H,2H2,1H3,(H,13,14)
• InChIKey: KMWFTDIQOHEQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-hydroxyphenyl)amino]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(3-hydroxyphenyl)amino]-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 2-(3-HYDROXYPHENYLAMINO)THIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 933045-65-9

CALCULATED PROPERTIES

• Acid pKa: 9.646281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9987473
• LogD (pH = 7.4): 2.996342
• Log P: 2.9987843
• Molar Refractivity: 67.6087 cm^3
• Polarizability: 25.781837 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%