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

• ChemBase ID: 262008
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: n1c(scc1C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H9NOS/c1-8-2-4-9(5-3-8)11-12-10(6-13)7-14-11/h2-7H,1H3
• InChIKey: HQQLUNVPMPSCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06738368
• PubChem SID: 164317918
• PubChem CID: 14023571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5572689
• LogD (pH = 7.4): 3.5572755
• Log P: 3.5572758
• Molar Refractivity: 67.608 cm^3
• Polarizability: 22.047535 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%