2-imidazol-1-ylethyl 2-methyl-5-nitro-9-oxidanylidene-thioxanthene-3-carboxylate

Systemtic Name: 2-imidazol-1-ylethyl 2-methyl-5-nitro-9-oxidanylidene-thioxanthene-3-carboxylate Openeye Name: 2-imidazol-1-ylethyl 2-methyl-5-nitro-9-oxo-thioxanthene-3-carboxylate CAS Name: 2-methyl-5-nitro-9-oxo-3-thioxanthenecarboxylic acid 2-(1-imidazolyl)ethyl ester IUPAC Name: 2-imidazol-1-ylethyl 2-methyl-5-nitro-9-oxothioxanthene-3-carboxylate Traditional Name: 9-keto-2-methyl-5-nitro-thioxanthene-3-carboxylic acid 2-imidazol-1-ylethyl ester Formula: C20H15N3O5S MolecularWeight: 409.4152

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C(=O)C3=C(S2)C(=CC=C3)[N+](=O)[O-])C(=O)OCCN4C=CN=C4

Isomeric SMILES

CC1=C(C=C2C(=C1)C(=O)C3=C(S2)C(=CC=C3)[N+](=O)[O-])C(=O)OCCN4C=CN=C4

InChI

InChI=1S/C20H15N3O5S/c1-12-9-15-17(10-14(12)20(25)28-8-7-22-6-5-21-11-22)29-19-13(18(15)24)3-2-4-16(19)23(26)27/h2-6,9-11H,7-8H2,1H3