N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[2-(4-ethylphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[2-(4-ethylphenyl)benzotriazol-5-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C26H25N7O3S MolecularWeight: 515.5868

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

InChI

InChI=1S/C26H25N7O3S/c1-2-17-5-9-20(10-6-17)32-29-21-11-8-19(16-22(21)30-32)27-26(37)28-25(34)18-7-12-23(24(15-18)33(35)36)31-13-3-4-14-31/h5-12,15-16H,2-4,13-14H2,1H3,(H2,27,28,34,37)