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

Systemtic Name: N-[[4-(5-chloranyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-benzamide CAS Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)anilino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide Traditional Name: N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]thiocarbamoyl]-3-nitro-benzamide Formula: C21H13ClN4O4S MolecularWeight: 452.87032

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC(=S)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)Cl

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC(=S)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)Cl

InChI

InChI=1S/C21H13ClN4O4S/c22-14-6-9-18-17(11-14)24-20(30-18)12-4-7-15(8-5-12)23-21(31)25-19(27)13-2-1-3-16(10-13)26(28)29/h1-11H,(H2,23,25,27,31)