5-bromanyl-2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoate

Systemtic Name: 5-bromanyl-2-[[(E)-3-(4-chloranyl-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoate Openeye Name: 5-bromo-2-[[(E)-3-(4-chloro-3-nitro-phenyl)prop-2-enoyl]carbamothioylamino]benzoate CAS Name: 5-bromo-2-[[[[(E)-3-(4-chloro-3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoate IUPAC Name: 5-bromo-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate Traditional Name: 5-bromo-2-[[(E)-3-(4-chloro-3-nitro-phenyl)acryloyl]thiocarbamoylamino]benzoate Formula: C17H10BrClN3O5S- MolecularWeight: 483.7004

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C=CC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)[O-])[N+](=O)[O-])Cl

Isomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)[O-])[N+](=O)[O-])Cl

InChI

InChI=1S/C17H11BrClN3O5S/c18-10-3-5-13(11(8-10)16(24)25)20-17(28)21-15(23)6-2-9-1-4-12(19)14(7-9)22(26)27/h1-8H,(H,24,25)(H2,20,21,23,28)/p-1/b6-2+