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

• ChemBase ID: 229848
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: C1(=NCC(S1)c1ccc([N+](=O)[O-])cc1)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1NC1=NCC(S1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H15N3O2S/c1-11-4-2-3-5-14(11)18-16-17-10-15(22-16)12-6-8-13(9-7-12)19(20)21/h2-9,15H,10H2,1H3,(H,17,18)
• InChIKey: UZULWBMACAOYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478340
• PubChem SID: 164285758
• PubChem CID: 3778243

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7512994
• LogD (pH = 7.4): 4.5690203
• Log P: 4.6018257
• Molar Refractivity: 90.6492 cm^3
• Polarizability: 33.288094 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%