N-[[2-(4-ethoxyphenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[2-(4-ethoxyphenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[2-(4-ethoxyphenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[2-(4-ethoxyphenyl)-6-methyl-5-benzotriazolyl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(6-methyl-2-p-phenetyl-benzotriazol-5-yl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C27H27N7O4S MolecularWeight: 545.61278

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H27N7O4S/c1-3-38-20-9-7-19(8-10-20)33-30-22-14-17(2)21(16-23(22)31-33)28-27(39)29-26(35)18-6-11-24(25(15-18)34(36)37)32-12-4-5-13-32/h6-11,14-16H,3-5,12-13H2,1-2H3,(H2,28,29,35,39)