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

Systemtic Name: N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[2-(4-ethoxyphenyl)-5-benzotriazolyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: 3-nitro-N-[(2-p-phenetylbenzotriazol-5-yl)thiocarbamoyl]-4-pyrrolidino-benzamide Formula: C26H25N7O4S MolecularWeight: 531.5862

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=S)NC(=O)C4=CC(=C(C=C4)N5CCCC5)[N+](=O)[O-]

Isomeric SMILES

CCOC1=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/C26H25N7O4S/c1-2-37-20-9-7-19(8-10-20)32-29-21-11-6-18(16-22(21)30-32)27-26(38)28-25(34)17-5-12-23(24(15-17)33(35)36)31-13-3-4-14-31/h5-12,15-16H,2-4,13-14H2,1H3,(H2,27,28,34,38)