4-(4-chloro-3-nitrophenyl)-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole

• ChemBase ID: 86476
• Molecular Formular: C19H12ClN3O2S
• Molecular Mass: 381.83548
• Monoisotopic Mass: 381.03387532
• SMILES: n1c(c2cccc(c2)n2cccc2)scc1c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1csc(n1)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C19H12ClN3O2S/c20-16-7-6-13(11-18(16)23(24)25)17-12-26-19(21-17)14-4-3-5-15(10-14)22-8-1-2-9-22/h1-12H
• InChIKey: YWSKQTPHKLCQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-nitrophenyl)-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-(4-chloro-3-nitrophenyl)-2-[3-(pyrrol-1-yl)phenyl]-1,3-thiazole
• Synonyms: 4-(4-chloro-3-nitrophenyl)-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole

Database IDs

• MDL Number: MFCD00177453
• PubChem SID: 162073592
• PubChem CID: 2799012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6628504
• LogD (pH = 7.4): 5.6628995
• Log P: 5.6629
• Molar Refractivity: 123.0141 cm^3
• Polarizability: 41.062153 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false