4-(2-methoxyphenyl)-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 60115
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(nc(sc1)C=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1csc(n1)C=O
• InChI: InChI=1S/C11H9NO2S/c1-14-10-5-3-2-4-8(10)9-7-15-11(6-13)12-9/h2-7H,1H3
• InChIKey: IGGUMKNXVIVDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-(2-methoxyphenyl)-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-(2-Methoxyphenyl)-1,3-thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02665758
• PubChem SID: 162025856
• PubChem CID: 3834177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8861825
• LogD (pH = 7.4): 2.886183
• Log P: 2.886183
• Molar Refractivity: 58.5418 cm^3
• Polarizability: 23.484879 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false