ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 287822
• Molecular Formular: C17H20BrNO3S
• Molecular Mass: 398.3146
• Monoisotopic Mass: 397.03472651
• SMILES: O=C(c1c(C)nc(c2ccc(OCC(C)C)c(Br)c2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)Br)OCC(C)C
• InChI: InChI=1S/C17H20BrNO3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(13(18)8-12)22-9-10(2)3/h6-8,10H,5,9H2,1-4H3
• InChIKey: LTBYCVZIMRJPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

Database IDs

• CAS Number: 144060-96-8
• MDL Number: MFCD12828200
• PubChem SID: 180673353
• PubChem CID: 10883843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.136285
• LogD (pH = 7.4): 5.1362877
• Log P: 5.1362877
• Molar Refractivity: 105.3477 cm^3
• Polarizability: 37.266495 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%