(E)-but-2-enedioic acid; 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

Systemtic Name: (E)-but-2-enedioic acid; 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine Openeye Name: 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine IUPAC Name: (E)-but-2-enedioic acid; 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine Traditional Name: 2-(ethylthio)-10-[3-(4-methylpiperazino)propyl]phenothiazine; fumaric acid Formula: C30H37N3O8S2 MolecularWeight: 631.76008

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)C)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+