ethyl 2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]acetate

• ChemBase ID: 242574
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: n1c(sc(c1C(C)C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc(c(s1)C)C(C)C
• InChI: InChI=1S/C11H17NO2S/c1-5-14-10(13)6-9-12-11(7(2)3)8(4)15-9/h7H,5-6H2,1-4H3
• InChIKey: QRRARGMNVPOSKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]acetate
• IUPAC Traditional name: ethyl 2-(4-isopropyl-5-methyl-1,3-thiazol-2-yl)acetate
• Synonyms: ethyl 2-[5-methyl-4-(propan-2-yl)-1,3-thiazol-2-yl]acetate

Database IDs

• MDL Number: MFCD12768388
• PubChem SID: 164298484
• PubChem CID: 60922511

CALCULATED PROPERTIES

• Acid pKa: 19.680225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1702213
• LogD (pH = 7.4): 3.1707797
• Log P: 3.1707869
• Molar Refractivity: 60.4181 cm^3
• Polarizability: 23.462566 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%