2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 236973
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: c1(nc(cs1)c1ccccc1)N(C(=O)CCl)CC=C
• Canonical SMILES: C=CCN(c1scc(n1)c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C14H13ClN2OS/c1-2-8-17(13(18)9-15)14-16-12(10-19-14)11-6-4-3-5-7-11/h2-7,10H,1,8-9H2
• InChIKey: IFSQSYQOBQFKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD06655054
• PubChem SID: 164292883
• PubChem CID: 3822450

CALCULATED PROPERTIES

• Acid pKa: 16.438078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7197342
• LogD (pH = 7.4): 3.7197344
• Log P: 3.7197344
• Molar Refractivity: 77.3987 cm^3
• Polarizability: 31.03966 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%