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

• ChemBase ID: 242568
• Molecular Formular: C11H8Cl2N2OS
• Molecular Mass: 287.16502
• Monoisotopic Mass: 285.97343925
• SMILES: n1c(sc(c1Cl)C=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=Cc1sc(nc1Cl)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H8Cl2N2OS/c1-6-2-3-7(4-8(6)12)14-11-15-10(13)9(5-16)17-11/h2-5H,1H3,(H,14,15)
• InChIKey: JQCXEPZWQOHXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06371768
• PubChem SID: 164298478
• PubChem CID: 2459117

CALCULATED PROPERTIES

• Acid pKa: 12.295942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5428433
• LogD (pH = 7.4): 4.5428386
• Log P: 4.5428443
• Molar Refractivity: 71.3061 cm^3
• Polarizability: 26.440924 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.911

Product Information

• Purity: 95%