2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 91958
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: n1c(scc1c1ccc(cc1)[N+](=O)[O-])CC(=O)N
• Canonical SMILES: NC(=O)Cc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O3S/c12-10(15)5-11-13-9(6-18-11)7-1-3-8(4-2-7)14(16)17/h1-4,6H,5H2,(H2,12,15)
• InChIKey: DIRZWLIATNEVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetamide 97%; 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• CAS Number: 306935-90-0
• MDL Number: MFCD02180667
• PubChem SID: 162078656
• PubChem CID: 737179

CALCULATED PROPERTIES

• Acid pKa: 15.144898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8134243
• LogD (pH = 7.4): 1.8134488
• Log P: 1.813449
• Molar Refractivity: 65.9623 cm^3
• Polarizability: 25.844315 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-203°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%