N-[(2Z)-3-benzyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2-chloroacetamide

• ChemBase ID: 249668
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c\1(=N\C(=O)CCl)/n(ccs1)Cc1ccccc1
• Canonical SMILES: ClCC(=O)/N=c/1\sccn1Cc1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c13-8-11(16)14-12-15(6-7-17-12)9-10-4-2-1-3-5-10/h1-7H,8-9H2/b14-12-
• InChIKey: OXABYCTXZDBDAY-OWBHPGMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-3-benzyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2-chloroacetamide
• IUPAC Traditional name: N-[(2Z)-3-benzyl-1,3-thiazol-2-ylidene]-2-chloroacetamide
• Synonyms: N-[(2Z)-3-benzyl-1,3-thiazol-2(3H)-ylidene]-2-chloroacetamide

Database IDs

• MDL Number: MFCD07310987
• PubChem SID: 164305578
• PubChem CID: 4962577

CALCULATED PROPERTIES

• Acid pKa: 16.658129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5500689
• LogD (pH = 7.4): 2.5500689
• Log P: 2.5500689
• Molar Refractivity: 71.015 cm^3
• Polarizability: 27.260504 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.98

Product Information

• Purity: 95%