5-bromanyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 5-bromo-2-[[[[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 5-bromo-2-[[(E)-3-(4-chlorophenyl)acryloyl]thiocarbamoylamino]benzoic acid Formula: C17H12BrClN2O3S MolecularWeight: 439.71078

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C=CC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)Cl

Isomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)Cl

InChI

InChI=1S/C17H12BrClN2O3S/c18-11-4-7-14(13(9-11)16(23)24)20-17(25)21-15(22)8-3-10-1-5-12(19)6-2-10/h1-9H,(H,23,24)(H2,20,21,22,25)/b8-3+