(E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide

Base Information

• Chemical Name: (E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide
• CAS No.: 1384426-12-3
• Molecular Formula: C16H14BrNO5S
• Molecular Weight: 412.3
• ChEMBL ID: CHEMBL4303361
• Nikkaji Number: J3.512.225G
• Mol file: 1384426-12-3.mol

Synonyms:1384426-12-3;NT157;(E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide;NT-157;NT 157?;(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide;2-Propenethioamide, 3-(3-bromo-4,5-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]-, (2E)-;C16H14BrNO5S;CHEMBL4303361;SCHEMBL10018809;EX-A2363;NT 157;s8228;AKOS025404921;CCG-268789;CS-5531;NCGC00386728-01;AC-32998;TS-09032;HY-100037;A921065

Chemical Property of (E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide

Chemical Property:

• PKA: 8.06±0.36(Predicted)
• Solubility.: insoluble in H2O; ≥21.5 mg/mL in EtOH; ≥50 mg/mL in DMSO
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 410.97761
• Heavy Atom Count: 24
• Complexity: 454

Purity/Quality:

97% ^*data from raw suppliers

NT-157 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1O)O)O)CNC(=S)C=CC2=CC(=C(C(=C2)Br)O)O
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)O)CNC(=S)/C=C/C2=CC(=C(C(=C2)Br)O)O