2-chloro-N-[(2Z)-3-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide

• ChemBase ID: 233065
• Molecular Formular: C12H9Cl3N2OS
• Molecular Mass: 335.63666
• Monoisotopic Mass: 333.95011696
• SMILES: c\1(=N\C(=O)CCl)/n(Cc2c(cc(cc2)Cl)Cl)ccs1
• Canonical SMILES: ClCC(=O)/N=c/1\sccn1Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl3N2OS/c13-6-11(18)16-12-17(3-4-19-12)7-8-1-2-9(14)5-10(8)15/h1-5H,6-7H2/b16-12-
• InChIKey: OYYOBWASUAPCJB-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2Z)-3-[(2,4-dichlorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2Z)-3-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
• Synonyms: 2-chloro-N-[(2Z)-3-(2,4-dichlorobenzyl)-1,3-thiazol-2(3H)-ylidene]acetamide

Database IDs

• MDL Number: MFCD04632145
• PubChem SID: 164288975
• PubChem CID: 2412504

CALCULATED PROPERTIES

• Acid pKa: 16.746262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7581582
• LogD (pH = 7.4): 3.7581582
• Log P: 3.7581582
• Molar Refractivity: 80.6246 cm^3
• Polarizability: 31.100843 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 5.406

Product Information

• Purity: 95%