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

• ChemBase ID: 232089
• Molecular Formular: C16H13N3O3S
• Molecular Mass: 327.35772
• Monoisotopic Mass: 327.06776229
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N3O3S/c1-22-14-4-2-3-12(9-14)17-16-18-15(10-23-16)11-5-7-13(8-6-11)19(20)21/h2-10H,1H3,(H,17,18)
• InChIKey: MVOPANXBSAYEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988224
• PubChem SID: 164287999
• PubChem CID: 2433214

CALCULATED PROPERTIES

• Acid pKa: 12.890816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5712404
• LogD (pH = 7.4): 4.571597
• Log P: 4.571603
• Molar Refractivity: 87.778 cm^3
• Polarizability: 34.155304 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.804

Product Information

• Purity: 95%