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

• ChemBase ID: 232091
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N3O2S/c1-11-3-2-4-13(9-11)17-16-18-15(10-22-16)12-5-7-14(8-6-12)19(20)21/h2-10H,1H3,(H,17,18)
• InChIKey: UHNKITHQUBXBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(3-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: [4-(4-Nitro-phenyl)-thiazol-2-yl]-m-tolyl-amine

Database IDs

• MDL Number: MFCD01239127
• PubChem SID: 164288001
• PubChem CID: 716485

CALCULATED PROPERTIES

• Acid pKa: 13.408326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.24233
• LogD (pH = 7.4): 5.2426906
• Log P: 5.242696
• Molar Refractivity: 86.356 cm^3
• Polarizability: 33.395374 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.372

Product Information

• Purity: 95%