4-fluoro-N-(5-nitro-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 261066
• Molecular Formular: C10H6FN3O3S
• Molecular Mass: 267.2363432
• Monoisotopic Mass: 267.01139029
• SMILES: c1(sc(NC(=O)c2ccc(cc2)F)nc1)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ncc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6FN3O3S/c11-7-3-1-6(2-4-7)9(15)13-10-12-5-8(18-10)14(16)17/h1-5H,(H,12,13,15)
• InChIKey: VZPQIICQNRTBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
• Synonyms: 4-fluoro-N-(5-nitro-1,3-thiazol-2-yl)benzamide

Database IDs

• MDL Number: MFCD01214158
• PubChem SID: 164316976
• PubChem CID: 4997465

CALCULATED PROPERTIES

• Acid pKa: 8.941246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.656706
• LogD (pH = 7.4): 2.6451643
• Log P: 2.6568556
• Molar Refractivity: 62.9742 cm^3
• Polarizability: 22.568365 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 170°C
• Hydrophobicity(logP): 1.952

Product Information

• Purity: 95%