2-methyl-4-(4-nitrophenyl)-1,3-thiazole

• ChemBase ID: 229139
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: [N+](=O)(c1ccc(c2nc(sc2)C)cc1)[O-]
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O2S/c1-7-11-10(6-15-7)8-2-4-9(5-3-8)12(13)14/h2-6H,1H3
• InChIKey: NNJAZKNRYIMHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-nitrophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-(4-nitrophenyl)-1,3-thiazole
• Synonyms: 2-Methyl-4-(4-nitro-phenyl)-thiazole; 2-Methyl-4-(4-nitrophenyl)thiazole

Database IDs

• CAS Number: 33102-81-7
• MDL Number: MFCD00450475
• PubChem SID: 164285049
• PubChem CID: 193689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.727707
• LogD (pH = 7.4): 2.7281575
• Log P: 2.7281632
• Molar Refractivity: 56.7918 cm^3
• Polarizability: 22.671776 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%; 97%