ethyl 2-amino-5-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 36276
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(c(sc(n1)N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1c1ccccc1)N
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-11(15)9-10(17-12(13)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14)
• InChIKey: NFBPADMTYAJYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-amino-5-phenyl-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 77505-85-2
• MDL Number: MFCD08166527
• PubChem SID: 160999583
• PubChem CID: 12603728

CALCULATED PROPERTIES

• Acid pKa: 16.615303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6771464
• LogD (pH = 7.4): 2.6774259
• Log P: 2.6774294
• Molar Refractivity: 66.7623 cm^3
• Polarizability: 26.470737 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false