N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[3-(1,3-benzoxazol-2-yl)anilino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-(1,3-benzoxazol-2-yl)phenyl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C25H21N5O4S MolecularWeight: 487.53034

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5O4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5O4)[N+](=O)[O-]

InChI

InChI=1S/C25H21N5O4S/c31-23(16-10-11-20(21(15-16)30(32)33)29-12-3-4-13-29)28-25(35)26-18-7-5-6-17(14-18)24-27-19-8-1-2-9-22(19)34-24/h1-2,5-11,14-15H,3-4,12-13H2,(H2,26,28,31,35)