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

• ChemBase ID: 290437
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: O=C(c1c(c2ccc(Cl)cc2)nc(N)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1c1ccc(cc1)Cl)N
• InChI: InChI=1S/C11H9ClN2O2S/c1-16-10(15)9-8(14-11(13)17-9)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14)
• InChIKey: RXFHPRRHAKGZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1065074-65-8
• PubChem SID: 180675968
• PubChem CID: 46738994

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.135027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.260301
• LogD (pH = 7.4): 3.2603981
• Log P: 3.2603993
• Molar Refractivity: 66.8185 cm^3
• Polarizability: 26.526249 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 95+%