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

• ChemBase ID: 291589
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: O=C(c1c(C)nc(c2ccc(OCC(C)C)c(C#N)c2)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)c1ccc(c(c1)C#N)OCC(C)C
• InChI: InChI=1S/C17H18N2O3S/c1-10(2)9-22-14-6-5-12(7-13(14)8-18)16-19-11(3)15(23-16)17(20)21-4/h5-7,10H,9H2,1-4H3
• InChIKey: LCAIQMGTEPBUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 923942-34-1
• MDL Number: MFCD20488021
• PubChem SID: 180677120
• PubChem CID: 67479596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8668203
• LogD (pH = 7.4): 3.8668234
• Log P: 3.8668234
• Molar Refractivity: 98.6979 cm^3
• Polarizability: 34.469543 Å^3
• Polar Surface Area: 72.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%