N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N'-[(1E)-(4-methylphenyl)methylidene]acetohydrazide

• ChemBase ID: 234638
• Molecular Formular: C14H14ClN3OS
• Molecular Mass: 307.79846
• Monoisotopic Mass: 307.05461076
• SMILES: c1(N(/N=C/c2ccc(cc2)C)C(=O)C)nc(cs1)CCl
• Canonical SMILES: ClCc1csc(n1)N(C(=O)C)/N=C/c1ccc(cc1)C
• InChI: InChI=1S/C14H14ClN3OS/c1-10-3-5-12(6-4-10)8-16-18(11(2)19)14-17-13(7-15)9-20-14/h3-6,8-9H,7H2,1-2H3/b16-8+
• InChIKey: KJVCNCNVFPNTPB-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N'-[(1E)-(4-methylphenyl)methylidene]acetohydrazide
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N'-[(1E)-(4-methylphenyl)methylidene]acetohydrazide
• Synonyms: N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N'-[(1E)-(4-methylphenyl)methylene]acetohydrazide

Database IDs

• MDL Number: MFCD06335787
• PubChem SID: 164290548
• PubChem CID: 9664067

CALCULATED PROPERTIES

• Acid pKa: 18.396751
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5157728
• LogD (pH = 7.4): 3.515773
• Log P: 3.515773
• Molar Refractivity: 81.3069 cm^3
• Polarizability: 30.611126 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%