4-(5-chloro-4-nitrothiophen-2-yl)-2-(3-chlorophenyl)-1,3-thiazole

• ChemBase ID: 82547
• Molecular Formular: C13H6Cl2N2O2S2
• Molecular Mass: 357.23494
• Monoisotopic Mass: 355.9247748
• SMILES: [N+](=O)(c1c(sc(c1)c1csc(n1)c1cccc(c1)Cl)Cl)[O-]
• Canonical SMILES: Clc1cccc(c1)c1scc(n1)c1sc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H6Cl2N2O2S2/c14-8-3-1-2-7(4-8)13-16-9(6-20-13)11-5-10(17(18)19)12(15)21-11/h1-6H
• InChIKey: DZSJDOWOYUNKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-4-nitrothiophen-2-yl)-2-(3-chlorophenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(5-chloro-4-nitrothiophen-2-yl)-2-(3-chlorophenyl)-1,3-thiazole
• Synonyms: 4-(5-chloro-4-nitro-2-thienyl)-2-(3-chlorophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00106167
• PubChem SID: 162069666
• PubChem CID: 2778724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.781078
• LogD (pH = 7.4): 5.7811017
• Log P: 5.781102
• Molar Refractivity: 94.1163 cm^3
• Polarizability: 33.783726 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false