ethyl 5-(methylamino)-2-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 804435
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: s1c(nc(c1NC)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nc(sc1NC)c1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-3-17-13(16)10-12(14-2)18-11(15-10)9-7-5-4-6-8-9/h4-8,14H,3H2,1-2H3
• InChIKey: YRAQSOZZOPKSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(methylamino)-2-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(methylamino)-2-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 5-(METHYLAMINO)-2-PHENYLTHIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 128269-82-9

CALCULATED PROPERTIES

• Acid pKa: 16.188488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4917078
• LogD (pH = 7.4): 3.491718
• Log P: 3.4917183
• Molar Refractivity: 82.1236 cm^3
• Polarizability: 27.638725 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%