methyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4-morpholin-4-yl-benzoate

Systemtic Name: methyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4-morpholin-4-yl-benzoate Openeye Name: methyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4-morpholino-benzoate CAS Name: 3-[[[[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-4-(4-morpholinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4-morpholin-4-ylbenzoate Traditional Name: 3-[[(E)-3-(4-chlorophenyl)acryloyl]thiocarbamoylamino]-4-morpholino-benzoic acid methyl ester Formula: C22H22ClN3O4S MolecularWeight: 459.94578

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)Cl

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=S)NC(=O)/C=C/C3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H22ClN3O4S/c1-29-21(28)16-5-8-19(26-10-12-30-13-11-26)18(14-16)24-22(31)25-20(27)9-4-15-2-6-17(23)7-3-15/h2-9,14H,10-13H2,1H3,(H2,24,25,27,31)/b9-4+