2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

• ChemBase ID: 229439
• Molecular Formular: C17H12ClN3O3S
• Molecular Mass: 373.81348
• Monoisotopic Mass: 373.02878994
• SMILES: c1(nc(cs1)c1cc([N+](=O)[O-])ccc1)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1scc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H12ClN3O3S/c18-15(11-5-2-1-3-6-11)16(22)20-17-19-14(10-25-17)12-7-4-8-13(9-12)21(23)24/h1-10,15H,(H,19,20,22)
• InChIKey: IUPVTBYEUNMIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• Synonyms: 2-Chloro-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-2-phenyl-acetamide

Database IDs

• MDL Number: MFCD03964665
• PubChem SID: 164285349
• PubChem CID: 3849788

CALCULATED PROPERTIES

• Acid pKa: 10.50748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.000828
• LogD (pH = 7.4): 5.00051
• Log P: 5.000832
• Molar Refractivity: 96.8027 cm^3
• Polarizability: 37.24558 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.607

Product Information

• Purity: 95%