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

Systemtic Name: 3-[[(E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[[(E)-3-(5-bromo-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]-4-chloro-benzoic acid CAS Name: 3-[[[[(E)-3-(5-bromo-2-methoxyphenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorobenzoic acid Traditional Name: 3-[[(E)-3-(5-bromo-2-methoxy-phenyl)acryloyl]thiocarbamoylamino]-4-chloro-benzoic acid Formula: C18H14BrClN2O4S MolecularWeight: 469.73676

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C=CC(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)Br)/C=C/C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)Cl

InChI

InChI=1S/C18H14BrClN2O4S/c1-26-15-6-4-12(19)8-10(15)3-7-16(23)22-18(27)21-14-9-11(17(24)25)2-5-13(14)20/h2-9H,1H3,(H,24,25)(H2,21,22,23,27)/b7-3+