3-phenylpropyl 5-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[(3-chloranyl-4-fluoranyl-phenyl)carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[(3-chloro-4-fluoro-phenyl)carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[(3-chloro-4-fluoroanilino)-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[(3-chloro-4-fluoro-phenyl)thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C21H22ClFN2O3S MolecularWeight: 436.927383

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClFN2O3S/c22-17-14-16(11-12-18(17)23)24-21(29)25-19(26)9-4-10-20(27)28-13-5-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14H,4-5,8-10,13H2,(H2,24,25,26,29)