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

Systemtic Name: 3-[[(E)-3-(5-bromanyl-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[[(E)-3-(5-bromo-2-methoxy-phenyl)prop-2-enoyl]carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[(E)-3-(5-bromo-2-methoxyphenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[[(E)-3-(5-bromo-2-methoxy-phenyl)acryloyl]thiocarbamoylamino]-4-methyl-benzoic acid Formula: C19H17BrN2O4S MolecularWeight: 449.31828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C=CC2=C(C=CC(=C2)Br)OC

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)/C=C/C2=C(C=CC(=C2)Br)OC

InChI

InChI=1S/C19H17BrN2O4S/c1-11-3-4-13(18(24)25)10-15(11)21-19(27)22-17(23)8-5-12-9-14(20)6-7-16(12)26-2/h3-10H,1-2H3,(H,24,25)(H2,21,22,23,27)/b8-5+