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

• ChemBase ID: 115365
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1(c(sc(n1)C)C(=O)c1ccc(cc1)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1C(=O)c1ccc(cc1)CC)C
• InChI: InChI=1S/C15H15NO3S/c1-4-10-5-7-11(8-6-10)13(17)14-12(15(18)19-3)16-9(2)20-14/h5-8H,4H2,1-3H3
• InChIKey: UMFKAHPSMCTRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986489
• PubChem SID: 162100302
• PubChem CID: 33677038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4942126
• LogD (pH = 7.4): 3.494213
• Log P: 3.494213
• Molar Refractivity: 77.3622 cm^3
• Polarizability: 29.599087 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.064

Product Information

• Purity: 95+%