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

Systemtic Name: N-[(6-methyl-2-phenyl-benzotriazol-5-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(6-methyl-2-phenyl-benzotriazol-5-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[(6-methyl-2-phenyl-5-benzotriazolyl)amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(6-methyl-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[(6-methyl-2-phenyl-benzotriazol-5-yl)thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C25H23N7O3S MolecularWeight: 501.56022

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=NN(N=C2C=C1NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

CC1=CC2=NN(N=C2C=C1NC(=S)NC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C25H23N7O3S/c1-16-13-20-21(29-31(28-20)18-7-3-2-4-8-18)15-19(16)26-25(36)27-24(33)17-9-10-22(23(14-17)32(34)35)30-11-5-6-12-30/h2-4,7-10,13-15H,5-6,11-12H2,1H3,(H2,26,27,33,36)