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

• ChemBase ID: 238975
• Molecular Formular: C10H6Cl2N2OS
• Molecular Mass: 273.13844
• Monoisotopic Mass: 271.95778918
• SMILES: n1c(sc(c1Cl)C=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=Cc1sc(nc1Cl)Nc1ccccc1Cl
• InChI: InChI=1S/C10H6Cl2N2OS/c11-6-3-1-2-4-7(6)13-10-14-9(12)8(5-15)16-10/h1-5H,(H,13,14)
• InChIKey: RRAOLLXMKLFPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655198
• PubChem SID: 164294885
• PubChem CID: 3272871

CALCULATED PROPERTIES

• Acid pKa: 10.7505865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.02942
• LogD (pH = 7.4): 4.029234
• Log P: 4.0294228
• Molar Refractivity: 66.2649 cm^3
• Polarizability: 24.697334 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.412

Product Information

• Purity: 95%