4-(chloromethyl)-2-[(E)-2-(thiophen-2-ylmethylidene)hydrazin-1-yl]-1,3-thiazole

• ChemBase ID: 234714
• Molecular Formular: C9H8ClN3S2
• Molecular Mass: 257.76292
• Monoisotopic Mass: 256.98481695
• SMILES: n1c(scc1CCl)N/N=C/c1sccc1
• Canonical SMILES: ClCc1csc(n1)N/N=C/c1cccs1
• InChI: InChI=1S/C9H8ClN3S2/c10-4-7-6-15-9(12-7)13-11-5-8-2-1-3-14-8/h1-3,5-6H,4H2,(H,12,13)/b11-5+
• InChIKey: XTLRDYSHESABLK-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[(E)-2-(thiophen-2-ylmethylidene)hydrazin-1-yl]-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[(E)-2-(thiophen-2-ylmethylidene)hydrazin-1-yl]-1,3-thiazole
• Synonyms: thiophene-2-carbaldehyde [4-(chloromethyl)-1,3-thiazol-2-yl]hydrazone

Database IDs

• MDL Number: MFCD06337006
• PubChem SID: 164290624
• PubChem CID: 9634845

CALCULATED PROPERTIES

• Acid pKa: 9.480143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.714579
• LogD (pH = 7.4): 3.7152903
• Log P: 3.725251
• Molar Refractivity: 65.296 cm^3
• Polarizability: 23.816597 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.009

Product Information

• Purity: 95%