N-[[2-(3-bromanyl-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[[2-(3-bromanyl-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[[2-(3-bromo-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[[2-(3-bromo-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]thiocarbamoyl]-3,5-dinitro-benzamide Formula: C22H14BrN5O7S MolecularWeight: 572.34486

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=S)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])Br

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=S)NC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])Br

InChI

InChI=1S/C22H14BrN5O7S/c1-34-18-4-2-11(8-16(18)23)21-25-17-9-13(3-5-19(17)35-21)24-22(36)26-20(29)12-6-14(27(30)31)10-15(7-12)28(32)33/h2-10H,1H3,(H2,24,26,29,36)