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

• ChemBase ID: 115150
• Molecular Formular: C12H9ClN2O3S
• Molecular Mass: 296.72946
• Monoisotopic Mass: 296.00224084
• SMILES: c1(c(sc(n1)N)C(=O)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(=O)c1ccc(cc1)Cl)N
• InChI: InChI=1S/C12H9ClN2O3S/c1-18-11(17)8-10(19-12(14)15-8)9(16)6-2-4-7(13)5-3-6/h2-5H,1H3,(H2,14,15)
• InChIKey: RNJMGWVPKAKROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743081
• PubChem SID: 162101372
• PubChem CID: 42281604

CALCULATED PROPERTIES

• Acid pKa: 15.239912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8725164
• LogD (pH = 7.4): 2.872527
• Log P: 2.8725271
• Molar Refractivity: 72.2578 cm^3
• Polarizability: 27.346605 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.541

Product Information

• Purity: 95+%