[4-[(5-azanylidene-7-oxidanylidene-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate

Systemtic Name: [4-[(5-azanylidene-7-oxidanylidene-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate Openeye Name: [4-[[5-imino-7-oxo-2-(3-pyridyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate CAS Name: 4-methoxybenzenesulfonic acid [4-[[5-imino-7-oxo-2-(3-pyridinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] ester IUPAC Name: [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate Traditional Name: 4-methoxybenzenesulfonic acid [4-[[5-imino-7-keto-2-(3-pyridyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] ester Formula: C24H17N5O5S2 MolecularWeight: 519.55228

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C3C(=N)N4C(=NC3=O)SC(=N4)C5=CN=CC=C5

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C=C3C(=N)N4C(=NC3=O)SC(=N4)C5=CN=CC=C5

InChI

InChI=1S/C24H17N5O5S2/c1-33-17-8-10-19(11-9-17)36(31,32)34-18-6-4-15(5-7-18)13-20-21(25)29-24(27-22(20)30)35-23(28-29)16-3-2-12-26-14-16/h2-14,25H,1H3