4-(2-{3-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)phenol

• ChemBase ID: 300097
• Molecular Formular: C24H16N2O2S2
• Molecular Mass: 428.52604
• Monoisotopic Mass: 428.06531976
• SMILES: c1cc(cc(c1)c1nc(cs1)c1ccc(cc1)O)c1nc(cs1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1csc(n1)c1cccc(c1)c1scc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C24H16N2O2S2/c27-19-8-4-15(5-9-19)21-13-29-23(25-21)17-2-1-3-18(12-17)24-26-22(14-30-24)16-6-10-20(28)11-7-16/h1-14,27-28H
• InChIKey: BAVUOVQMFPDJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22682976

CALCULATED PROPERTIES

• Acid pKa: 9.162867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.7991996
• LogD (pH = 7.4): 6.791973
• Log P: 6.7993927
• Molar Refractivity: 140.1682 cm^3
• Polarizability: 49.593483 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

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%