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

Systemtic Name: 4-morpholin-4-yl-3-nitro-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide Openeye Name: 4-morpholino-3-nitro-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide CAS Name: 4-(4-morpholinyl)-3-nitro-N-[[[2-(1-oxopropylamino)-1,3-benzothiazol-6-yl]amino]-sulfanylidenemethyl]benzamide IUPAC Name: 4-morpholin-4-yl-3-nitro-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide Traditional Name: 4-morpholino-3-nitro-N-[(2-propionamido-1,3-benzothiazol-6-yl)thiocarbamoyl]benzamide Formula: C22H22N6O5S2 MolecularWeight: 514.57728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=NC2=C(S1)C=C(C=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)NC1=NC2=C(S1)C=C(C=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N6O5S2/c1-2-19(29)25-22-24-15-5-4-14(12-18(15)35-22)23-21(34)26-20(30)13-3-6-16(17(11-13)28(31)32)27-7-9-33-10-8-27/h3-6,11-12H,2,7-10H2,1H3,(H,24,25,29)(H2,23,26,30,34)