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

• ChemBase ID: 287856
• Molecular Formular: C18H21NO4S
• Molecular Mass: 347.42864
• Monoisotopic Mass: 347.11912916
• SMILES: O=C(c1c(C)nc(c2ccc(OCC(C)C)c(C=O)c2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C=O)OCC(C)C
• InChI: InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
• InChIKey: AIQMFFCWDAIGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 161798-03-4
• MDL Number: MFCD13194811
• PubChem SID: 180673387
• PubChem CID: 10904158

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0800343
• LogD (pH = 7.4): 4.0800376
• Log P: 4.0800376
• Molar Refractivity: 104.3089 cm^3
• Polarizability: 36.37684 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%