ethyl 4-methyl-2-(phenylamino)-1,3-thiazole-5-carboxylate hydrochloride

• ChemBase ID: 256695
• Molecular Formular: C13H15ClN2O2S
• Molecular Mass: 298.7884
• Monoisotopic Mass: 298.05427641
• SMILES: c1(sc(nc1C)Nc1ccccc1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Nc1ccccc1.Cl
• InChI: InChI=1S/C13H14N2O2S.ClH/c1-3-17-12(16)11-9(2)14-13(18-11)15-10-7-5-4-6-8-10;/h4-8H,3H2,1-2H3,(H,14,15);1H
• InChIKey: VOPQRTMRBFXCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(phenylamino)-1,3-thiazole-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-methyl-2-(phenylamino)-1,3-thiazole-5-carboxylate hydrochloride
• Synonyms: ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11099442
• PubChem SID: 164312605
• PubChem CID: 42891978

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.380293
• LogD (pH = 7.4): 3.3803027
• Log P: 3.3803089
• Molar Refractivity: 70.3754 cm^3
• Polarizability: 26.894066 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.24308
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 4.162

Product Information

• Purity: 95%