4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 235696
• Molecular Formular: C14H15ClN2OS
• Molecular Mass: 294.7997
• Monoisotopic Mass: 294.05936179
• SMILES: n1c(sc(c1Cl)C=O)Nc1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1Nc1nc(c(s1)C=O)Cl)CC
• InChI: InChI=1S/C14H15ClN2OS/c1-3-9-6-5-7-10(4-2)12(9)16-14-17-13(15)11(8-18)19-14/h5-8H,3-4H2,1-2H3,(H,16,17)
• InChIKey: CWUJFZLMEXJHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-[(2,6-diethylphenyl)amino]-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD06341992
• PubChem SID: 164291606
• PubChem CID: 2079399

CALCULATED PROPERTIES

• Acid pKa: 12.703708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3413577
• LogD (pH = 7.4): 5.341356
• Log P: 5.341358
• Molar Refractivity: 80.7445 cm^3
• Polarizability: 29.932049 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.748

Product Information

• Purity: 95%