methyl 2-amino-5-(4-methoxybenzoyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 115152
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1(c(sc(n1)N)C(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1sc(nc1C(=O)OC)N
• InChI: InChI=1S/C13H12N2O4S/c1-18-8-5-3-7(4-6-8)10(16)11-9(12(17)19-2)15-13(14)20-11/h3-6H,1-2H3,(H2,14,15)
• InChIKey: GQTPHKQAWSVZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-methoxybenzoyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-methoxybenzoyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(4-methoxybenzoyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD09743083
• PubChem SID: 162101226
• PubChem CID: 42281606

CALCULATED PROPERTIES

• Acid pKa: 15.243876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1108005
• LogD (pH = 7.4): 2.110811
• Log P: 2.1108112
• Molar Refractivity: 73.9162 cm^3
• Polarizability: 27.956764 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.905

Product Information

• Purity: 95+%