2-(3,5-dimethylphenyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 810814
• Molecular Formular: C12H11NOS
• Molecular Mass: 217.28684
• Monoisotopic Mass: 217.05613498
• SMILES: s1c(nc(c1)C=O)c1cc(cc(c1)C)C
• Canonical SMILES: O=Cc1csc(n1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C12H11NOS/c1-8-3-9(2)5-10(4-8)12-13-11(6-14)7-15-12/h3-7H,1-2H3
• InChIKey: LEGDBCOQDDGYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3,5-DIMETHYL-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885278-96-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0706906
• LogD (pH = 7.4): 4.070697
• Log P: 4.0706973
• Molar Refractivity: 72.6492 cm^3
• Polarizability: 23.813297 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%