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

Systemtic Name: N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(6-ethoxy-1,3-benzothiazol-2-yl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C21H21N5O4S2 MolecularWeight: 471.55254

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

Isomeric SMILES

CCOC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O4S2/c1-2-30-14-6-7-15-18(12-14)32-21(22-15)24-20(31)23-19(27)13-5-8-16(17(11-13)26(28)29)25-9-3-4-10-25/h5-8,11-12H,2-4,9-10H2,1H3,(H2,22,23,24,27,31)