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

Systemtic Name: N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[2-(4-methoxyphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[2-(4-methoxyphenyl)benzotriazol-5-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C25H23N7O4S MolecularWeight: 517.55962

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

Isomeric SMILES

COC1=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/C25H23N7O4S/c1-36-19-8-6-18(7-9-19)31-28-20-10-5-17(15-21(20)29-31)26-25(37)27-24(33)16-4-11-22(23(14-16)32(34)35)30-12-2-3-13-30/h4-11,14-15H,2-3,12-13H2,1H3,(H2,26,27,33,37)