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

• ChemBase ID: 233060
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 299.98908931
• SMILES: c\1(=N\C(=O)CCl)/n(Cc2c(Cl)cccc2)ccs1
• Canonical SMILES: ClCC(=O)/N=c/1\sccn1Cc1ccccc1Cl
• InChI: InChI=1S/C12H10Cl2N2OS/c13-7-11(17)15-12-16(5-6-18-12)8-9-3-1-2-4-10(9)14/h1-6H,7-8H2/b15-12-
• InChIKey: PYEWRVJBQXWXNV-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654984
• PubChem SID: 164288970
• PubChem CID: 2416356

CALCULATED PROPERTIES

• Acid pKa: 16.70721
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1541135
• LogD (pH = 7.4): 3.1541135
• Log P: 3.1541135
• Molar Refractivity: 75.8198 cm^3
• Polarizability: 29.169352 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 4.693

Product Information

• Purity: 95%