5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229682
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: C1(=NCC(S1)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1CN=C(S1)Nc1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-16-15(21-14)17-12-4-2-1-3-5-12/h1-9,14H,10H2,(H,16,17)
• InChIKey: NDDIFCAPHPKLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(4-nitrophenyl)-N-phenyl-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: [5-(4-Nitro-phenyl)-4,5-dihydro-thiazol-2-yl]-phenyl-amine

Database IDs

• MDL Number: MFCD03152513
• PubChem SID: 164285592
• PubChem CID: 4236804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3687127
• LogD (pH = 7.4): 4.0654354
• Log P: 4.088404
• Molar Refractivity: 85.608 cm^3
• Polarizability: 31.524862 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%