2,6-dichloro-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyridine

• ChemBase ID: 86368
• Molecular Formular: C14H7Cl2N3O2S
• Molecular Mass: 352.19528
• Monoisotopic Mass: 350.96360284
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(cc(n1)Cl)c1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H7Cl2N3O2S/c15-12-5-9(6-13(16)18-12)14-17-11(7-22-14)8-1-3-10(4-2-8)19(20)21/h1-7H
• InChIKey: BUOXHRGLFUUOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyridine
• IUPAC Traditional name: 2,6-dichloro-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyridine
• Synonyms: 2,6-dichloro-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyridine

Database IDs

• MDL Number: MFCD01765054
• PubChem SID: 162073484
• PubChem CID: 2798621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.060602
• LogD (pH = 7.4): 5.0606394
• Log P: 5.06064
• Molar Refractivity: 98.0322 cm^3
• Polarizability: 34.199455 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false