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

Systemtic Name: N-[[2-(2-chloranyl-4-fluoranyl-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[[2-(2-chloro-4-fluoro-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[[2-(2-chloro-4-fluoro-phenyl)-1,3-benzoxazol-5-yl]thiocarbamoyl]-3,5-dinitro-benzamide Formula: C21H11ClFN5O6S MolecularWeight: 515.858343

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1NC(=S)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])N=C(O2)C4=C(C=C(C=C4)F)Cl

Isomeric SMILES

C1=CC2=C(C=C1NC(=S)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])N=C(O2)C4=C(C=C(C=C4)F)Cl

InChI

InChI=1S/C21H11ClFN5O6S/c22-16-7-11(23)1-3-15(16)20-25-17-8-12(2-4-18(17)34-20)24-21(35)26-19(29)10-5-13(27(30)31)9-14(6-10)28(32)33/h1-9H,(H2,24,26,29,35)