Chemistry:Pifithrin

Pifithrin-α

Names
IUPAC name 2-amino-3-[2-(4-methylphenyl)-2-oxoethyl]-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-ylium bromide
Identifiers
CAS Number	α: 63208-82-2 Y β: 60477-34-1 Y
3D model (JSmol)	α: Interactive image β: Interactive image Interactive image
ChEBI	α: CHEBI:93168 β: CHEBI:92551
ChEMBL	α: ChEMBL556353 Y β: ChEMBL193504
ChemSpider	α: 21106463 Y
KEGG	β: C11571
PubChem CID	α: 4817 β: 443278
UNII	α: D213B92S1Y Y β: 45I8QO7K37 Y
CompTox Dashboard (EPA)	α: DTXSID10432994
InChI InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H Y Key: HAGVCKULCLQGRF-UHFFFAOYSA-N Y α: InChI=1/C16H19N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9H,2-5,10,17H2,1H3;1H/q+1;/p-1 Key: KXMMOFYVZLFBEG-REWHXWOFAW β: InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3
SMILES α: CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N β: CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2 [Br-].Cc1ccc(cc1)C(=O)Cn2[c+](N)sc3CCCCc23
Properties
Chemical formula	C16H19BrN2OS
Molar mass	367.30 g/mol
Melting point	192.1 °C (377.8 °F; 465.2 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
N verify (what is YN ?)
Infobox references

Pifithrin-α (chemical name 2-(2-Imino-4,5,6,7-tetrahydrobenzothiazol-3-yl)-1-p-tolylethanone hydrobromide) is an off-white in color chemical inhibitor of p53. It has a molecular weight of 367.30 and is soluble in DMSO up to 20 mg/mL. Its melting point is 192.1-192.5 °C.