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

• ChemBase ID: 244462
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: n1c(sc(c1Cl)C=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1nc(c(s1)C=O)Cl
• InChI: InChI=1S/C11H9ClN2O2S/c1-16-8-4-2-7(3-5-8)13-11-14-10(12)9(6-15)17-11/h2-6H,1H3,(H,13,14)
• InChIKey: NINIDNJOARBXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382012
• PubChem SID: 164300372
• PubChem CID: 2471296

CALCULATED PROPERTIES

• Acid pKa: 12.801646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2677062
• LogD (pH = 7.4): 3.267705
• Log P: 3.2677066
• Molar Refractivity: 67.9233 cm^3
• Polarizability: 25.3046 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%