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

• ChemBase ID: 233068
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c\1(=N\C(=O)CCl)/n(ccs1)Cc1ccc(cc1)C
• Canonical SMILES: ClCC(=O)/N=c/1\sccn1Cc1ccc(cc1)C
• InChI: InChI=1S/C13H13ClN2OS/c1-10-2-4-11(5-3-10)9-16-6-7-18-13(16)15-12(17)8-14/h2-7H,8-9H2,1H3/b15-13-
• InChIKey: FNVXAXAJLFXSKP-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632146
• PubChem SID: 164288978
• PubChem CID: 2412507

CALCULATED PROPERTIES

• Acid pKa: 16.65312
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0634902
• LogD (pH = 7.4): 3.0634904
• Log P: 3.0634904
• Molar Refractivity: 76.0562 cm^3
• Polarizability: 29.02173 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 4.479

Product Information

• Purity: 95%