4-(chloromethyl)-2-[(E)-2-{[4-(propan-2-yl)phenyl]methylidene}hydrazin-1-yl]-1,3-thiazole

• ChemBase ID: 234633
• Molecular Formular: C14H16ClN3S
• Molecular Mass: 293.81494
• Monoisotopic Mass: 293.07534621
• SMILES: n1c(scc1CCl)N/N=C/c1ccc(cc1)C(C)C
• Canonical SMILES: ClCc1csc(n1)N/N=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H16ClN3S/c1-10(2)12-5-3-11(4-6-12)8-16-18-14-17-13(7-15)9-19-14/h3-6,8-10H,7H2,1-2H3,(H,17,18)/b16-8+
• InChIKey: LXMMNIJNNLWQEJ-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[(E)-2-{[4-(propan-2-yl)phenyl]methylidene}hydrazin-1-yl]-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[(E)-2-[(4-isopropylphenyl)methylidene]hydrazin-1-yl]-1,3-thiazole
• Synonyms: 4-isopropylbenzaldehyde [4-(chloromethyl)-1,3-thiazol-2-yl]hydrazone

Database IDs

• MDL Number: MFCD06655040
• PubChem SID: 164290543
• PubChem CID: 9638933

CALCULATED PROPERTIES

• Acid pKa: 10.989494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.795051
• LogD (pH = 7.4): 4.9186306
• Log P: 5.057379
• Molar Refractivity: 82.5969 cm^3
• Polarizability: 30.50034 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 4.691

Product Information

• Purity: 95%