4-chloro-2-[(2-methylphenyl)amino]-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 243313
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: n1c(sc(c1Cl)C=O)Nc1c(C)cccc1
• Canonical SMILES: O=Cc1sc(nc1Cl)Nc1ccccc1C
• InChI: InChI=1S/C11H9ClN2OS/c1-7-4-2-3-5-8(7)13-11-14-10(12)9(6-15)16-11/h2-6H,1H3,(H,13,14)
• InChIKey: QNOUKJGAULDWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2-methylphenyl)amino]-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-[(2-methylphenyl)amino]-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-[(2-methylphenyl)amino]-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD06375927
• PubChem SID: 164299223
• PubChem CID: 2463109

CALCULATED PROPERTIES

• Acid pKa: 12.588756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.938799
• LogD (pH = 7.4): 3.9387965
• Log P: 3.9387994
• Molar Refractivity: 66.5013 cm^3
• Polarizability: 24.510738 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 4.191

Product Information

• Purity: 95%