N-[[4-[4-(2-fluorophenyl)carbonylpiperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[4-[4-(2-fluorophenyl)carbonylpiperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide Openeye Name: N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide CAS Name: N-[[4-[4-[(2-fluorophenyl)-oxomethyl]-1-piperazinyl]anilino]-sulfanylidenemethyl]-5-nitro-2-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-ylbenzamide Traditional Name: N-[[4-[4-(2-fluorobenzoyl)piperazino]phenyl]thiocarbamoyl]-5-nitro-2-pyrrolidino-benzamide Formula: C29H29FN6O4S MolecularWeight: 576.641763

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC(=S)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C5=CC=CC=C5F

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC(=S)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)C5=CC=CC=C5F

InChI

InChI=1S/C29H29FN6O4S/c30-25-6-2-1-5-23(25)28(38)35-17-15-33(16-18-35)21-9-7-20(8-10-21)31-29(41)32-27(37)24-19-22(36(39)40)11-12-26(24)34-13-3-4-14-34/h1-2,5-12,19H,3-4,13-18H2,(H2,31,32,37,41)