[4-[(Z)-(5-azanylidene-2-heptyl-7-oxidanylidene-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(Z)-(5-azanylidene-2-heptyl-7-oxidanylidene-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(Z)-(2-heptyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(Z)-(2-heptyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] ester IUPAC Name: [4-[(Z)-(2-heptyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(Z)-(2-heptyl-5-imino-7-keto-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] ester Formula: C26H28N4O4S2 MolecularWeight: 524.65492

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=NN2C(=N)C(=CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)C)C(=O)N=C2S1

Isomeric SMILES

CCCCCCCC1=NN2C(=N)/C(=C/C3=CC=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)C)/C(=O)N=C2S1

InChI

InChI=1S/C26H28N4O4S2/c1-3-4-5-6-7-8-23-29-30-24(27)22(25(31)28-26(30)35-23)17-19-11-13-20(14-12-19)34-36(32,33)21-15-9-18(2)10-16-21/h9-17,27H,3-8H2,1-2H3/b22-17-,27-24?