4-tert-butyl-2-(4-methoxyphenoxymethyl)-1,3-thiazole

• ChemBase ID: 86361
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: n1c(scc1C(C)(C)C)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C15H19NO2S/c1-15(2,3)13-10-19-14(16-13)9-18-12-7-5-11(17-4)6-8-12/h5-8,10H,9H2,1-4H3
• InChIKey: KFBLWSOGIMGCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-(4-methoxyphenoxymethyl)-1,3-thiazole
• IUPAC Traditional name: 4-tert-butyl-2-(4-methoxyphenoxymethyl)-1,3-thiazole
• Synonyms: 4-(tert-butyl)-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD01765025
• PubChem SID: 162073477
• PubChem CID: 2798605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0451937
• LogD (pH = 7.4): 4.045242
• Log P: 4.0452423
• Molar Refractivity: 76.4263 cm^3
• Polarizability: 30.012985 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true