N-(2-diethylaminoethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3,5-dinitro-benzamide

Systemtic Name: N-(2-diethylaminoethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3,5-dinitro-benzamide Openeye Name: N-(2-diethylaminoethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3,5-dinitro-benzamide CAS Name: N-(2-diethylaminoethyl)-N-[4-(methylthio)-1,3-benzothiazol-2-yl]-3,5-dinitrobenzamide IUPAC Name: N-(2-diethylaminoethyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide Traditional Name: N-(2-diethylaminoethyl)-N-[4-(methylthio)-1,3-benzothiazol-2-yl]-3,5-dinitro-benzamide Formula: C21H23N5O5S2 MolecularWeight: 489.56782

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCN(C1=NC2=C(S1)C=CC=C2SC)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCN(CC)CCN(C1=NC2=C(S1)C=CC=C2SC)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O5S2/c1-4-23(5-2)9-10-24(21-22-19-17(32-3)7-6-8-18(19)33-21)20(27)14-11-15(25(28)29)13-16(12-14)26(30)31/h6-8,11-13H,4-5,9-10H2,1-3H3