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

Systemtic Name: [4-[(5-azanylidene-7-oxidanylidene-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[[5-imino-7-oxo-2-(3-pyridyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic 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-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[[5-imino-7-keto-2-(3-pyridyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] ester Formula: C24H17N5O4S2 MolecularWeight: 503.55288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=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

CC1=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/C24H17N5O4S2/c1-15-4-10-19(11-5-15)35(31,32)33-18-8-6-16(7-9-18)13-20-21(25)29-24(27-22(20)30)34-23(28-29)17-3-2-12-26-14-17/h2-14,25H,1H3