[4-[2-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylsulfanyl]phenyl] 4-[bis(azanyl)methylideneamino]benzoate

Systemtic Name: [4-[2-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylsulfanyl]phenyl] 4-[bis(azanyl)methylideneamino]benzoate Openeye Name: [4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylsulfanyl]phenyl] 4-guanidinobenzoate CAS Name: 4-(diaminomethylideneamino)benzoic acid [4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylthio]phenyl] ester IUPAC Name: [4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate Traditional Name: 4-guanidinobenzoic acid [4-[2-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylthio]phenyl] ester Formula: C24H24N4O4S MolecularWeight: 464.53676

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CCC2C1C(=O)N(C2=O)CCSC3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)N=C(N)N

Isomeric SMILES

C1C=CCC2C1C(=O)N(C2=O)CCSC3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)N=C(N)N

InChI

InChI=1S/C24H24N4O4S/c25-24(26)27-16-7-5-15(6-8-16)23(31)32-17-9-11-18(12-10-17)33-14-13-28-21(29)19-3-1-2-4-20(19)22(28)30/h1-2,5-12,19-20H,3-4,13-14H2,(H4,25,26,27)