2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-4-(3-nitrophenyl)-1,3-thiazole

• ChemBase ID: 82559
• Molecular Formular: C19H12Cl2N4O2S
• Molecular Mass: 431.29518
• Monoisotopic Mass: 430.005802
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1cccc(c1)c1nc(cs1)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1csc(n1)c1cccc(c1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C19H12Cl2N4O2S/c20-17-18(21)24(11-22-17)9-12-3-1-5-14(7-12)19-23-16(10-28-19)13-4-2-6-15(8-13)25(26)27/h1-8,10-11H,9H2
• InChIKey: LUSFOINEWBUOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-4-(3-nitrophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-{3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl}-4-(3-nitrophenyl)-1,3-thiazole
• Synonyms: 2-{3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenyl}-4-(3-nitrophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00106551
• PubChem SID: 162069678
• PubChem CID: 2778747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6012692
• LogD (pH = 7.4): 5.6028056
• Log P: 5.602825
• Molar Refractivity: 121.593 cm^3
• Polarizability: 43.246025 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false