butyl 2-chloranyl-5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate

Systemtic Name: butyl 2-chloranyl-5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate Openeye Name: butyl 2-chloro-5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate CAS Name: 2-chloro-5-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 2-chloro-5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate Traditional Name: 2-chloro-5-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]benzoic acid butyl ester Formula: C21H20ClN3O5S MolecularWeight: 461.9186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=C(C=CC(=C1)NC(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-])Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClN3O5S/c1-2-3-11-30-20(27)17-13-15(8-9-18(17)22)23-21(31)24-19(26)10-7-14-5-4-6-16(12-14)25(28)29/h4-10,12-13H,2-3,11H2,1H3,(H2,23,24,26,31)/b10-7+