N-(2-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 232086
• Molecular Formular: C16H13N3O3S
• Molecular Mass: 327.35772
• Monoisotopic Mass: 327.06776229
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N3O3S/c1-22-15-5-3-2-4-13(15)17-16-18-14(10-23-16)11-6-8-12(9-7-11)19(20)21/h2-10H,1H3,(H,17,18)
• InChIKey: WQUCUHIAOIPUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: (2-Methoxy-phenyl)-[4-(4-nitro-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD00547249
• PubChem SID: 164287996
• PubChem CID: 691160

CALCULATED PROPERTIES

• Acid pKa: 11.885262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.571267
• LogD (pH = 7.4): 4.5715847
• Log P: 4.571603
• Molar Refractivity: 87.778 cm^3
• Polarizability: 34.156456 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.804

Product Information

• Purity: 95%