3-phenylpropyl 4-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(3-chloro-4-fluoro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(3-chloro-4-fluoroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(3-chloro-4-fluoro-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C20H20ClFN2O3S MolecularWeight: 422.900803

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC(=C(C=C2)F)Cl

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCC(=O)NC(=S)NC2=CC(=C(C=C2)F)Cl

InChI

InChI=1S/C20H20ClFN2O3S/c21-16-13-15(8-9-17(16)22)23-20(28)24-18(25)10-11-19(26)27-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H2,23,24,25,28)