4-aminocarbonyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-12H-benzo[a]thioxanthene-12-carboxylic acid

Systemtic Name: 4-aminocarbonyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-12H-benzo[a]thioxanthene-12-carboxylic acid Openeye Name: 4-carbamoyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-12H-benzo[a]thioxanthene-12-carboxylic acid CAS Name: 3-[amino-(3-nitrophenyl)iminomethyl]-4-carbamoyl-12H-benzo[a]thioxanthene-12-carboxylic acid IUPAC Name: 4-carbamoyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-12H-benzo[a]thioxanthene-12-carboxylic acid Traditional Name: 4-carbamoyl-3-[N'-(3-nitrophenyl)amidino]-12H-benzo[a]thioxanthene-12-carboxylic acid Formula: C26H18N4O5S MolecularWeight: 498.50992

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(C3=C(S2)C=CC4=C3C=CC(=C4C(=O)N)C(=NC5=CC(=CC=C5)[N+](=O)[O-])N)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(C3=C(S2)C=CC4=C3C=CC(=C4C(=O)N)C(=NC5=CC(=CC=C5)[N+](=O)[O-])N)C(=O)O

InChI

InChI=1S/C26H18N4O5S/c27-24(29-13-4-3-5-14(12-13)30(34)35)18-9-8-16-15(21(18)25(28)31)10-11-20-22(16)23(26(32)33)17-6-1-2-7-19(17)36-20/h1-12,23H,(H2,27,29)(H2,28,31)(H,32,33)