4-(4-chloro-3-nitrophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazole

• ChemBase ID: 86257
• Molecular Formular: C15H7Cl3N2O2S
• Molecular Mass: 385.65228
• Monoisotopic Mass: 383.92938151
• SMILES: n1c(c2ccc(cc2Cl)Cl)scc1c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H7Cl3N2O2S/c16-9-2-3-10(12(18)6-9)15-19-13(7-23-15)8-1-4-11(17)14(5-8)20(21)22/h1-7H
• InChIKey: GPCHSNDKISMBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-nitrophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(4-chloro-3-nitrophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazole
• Synonyms: 4-(4-chloro-3-nitrophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD01313300
• PubChem SID: 162073373
• PubChem CID: 2798186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4419713
• LogD (pH = 7.4): 6.4420023
• Log P: 6.442003
• Molar Refractivity: 102.8713 cm^3
• Polarizability: 36.897606 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false