4-(2-{3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)pyridine

• ChemBase ID: 300180
• Molecular Formular: C22H14N4S2
• Molecular Mass: 398.50336
• Monoisotopic Mass: 398.06598847
• SMILES: c1cc(cc(c1)c1nc(cs1)c1ccncc1)c1nc(cs1)c1ccncc1
• Canonical SMILES: c1cc(cc(c1)c1scc(n1)c1ccncc1)c1scc(n1)c1ccncc1
• InChI: InChI=1S/C22H14N4S2/c1-2-17(21-25-19(13-27-21)15-4-8-23-9-5-15)12-18(3-1)22-26-20(14-28-22)16-6-10-24-11-7-16/h1-14H
• InChIKey: BAIVNAOKZPUEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)pyridine
• IUPAC Traditional name: 4-(2-{3-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)pyridine
• Synonyms: 1,3-Bis[4-(4-pyridyl)-2-thiazolyl]benzene

Database IDs

• MDL Number: MFCD22682999

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.949983
• LogD (pH = 7.4): 4.9709077
• Log P: 4.9711785
• Molar Refractivity: 131.8926 cm^3
• Polarizability: 46.620472 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%