N-(3-imidazol-1-ylpropyl)-9,10,10-tris(oxidanylidene)thioxanthene-3-carboxamide hydrate

Systemtic Name: N-(3-imidazol-1-ylpropyl)-9,10,10-tris(oxidanylidene)thioxanthene-3-carboxamide hydrate Openeye Name: N-(3-imidazol-1-ylpropyl)-9,10,10-trioxo-thioxanthene-3-carboxamide hydrate CAS Name: N-[3-(1-imidazolyl)propyl]-9,10,10-trioxo-3-thioxanthenecarboxamide hydrate IUPAC Name: N-(3-imidazol-1-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide hydrate Traditional Name: N-(3-imidazol-1-ylpropyl)-9,10,10-triketo-thioxanthene-3-carboxamide hydrate Formula: C20H19N3O5S MolecularWeight: 413.44696

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)NCCCN4C=CN=C4.O

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C(=O)NCCCN4C=CN=C4.O

InChI

InChI=1S/C20H17N3O4S.H2O/c24-19-15-4-1-2-5-17(15)28(26,27)18-12-14(6-7-16(18)19)20(25)22-8-3-10-23-11-9-21-13-23;/h1-2,4-7,9,11-13H,3,8,10H2,(H,22,25);1H2