S-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-(thiazol-2-ylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[oxo-(2-thiazolylamino)methyl]phenyl] ester bromide IUPAC Name: S-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-(thiazol-2-ylcarbamoyl)phenyl] ester bromide Formula: C20H20BrN3O2S2 MolecularWeight: 478.4257

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=NC=CS3.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=NC=CS3.[Br-]

InChI

InChI=1S/C20H19N3O2S2.BrH/c24-18(10-4-7-14-23-12-5-1-6-13-23)27-17-9-3-2-8-16(17)19(25)22-20-21-11-15-26-20;/h1-3,5-6,8-9,11-13,15H,4,7,10,14H2;1H