N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide

Systemtic Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[[(4,6-dimethoxy-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)thiocarbamoyl]-4-morpholino-3-nitro-benzamide Formula: C21H21N5O6S2 MolecularWeight: 503.55134

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C2C(=C1)SC(=N2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])OC

Isomeric SMILES

COC1=CC(=C2C(=C1)SC(=N2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-])OC

InChI

InChI=1S/C21H21N5O6S2/c1-30-13-10-16(31-2)18-17(11-13)34-21(22-18)24-20(33)23-19(27)12-3-4-14(15(9-12)26(28)29)25-5-7-32-8-6-25/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,24,27,33)