3-phenylpropyl 4-[(5-chloranyl-2-oxidanyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(5-chloranyl-2-oxidanyl-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(5-chloro-2-hydroxy-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(5-chloro-2-hydroxyanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(5-chloro-2-hydroxy-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C20H21ClN2O4S MolecularWeight: 420.90974

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN2O4S/c21-15-8-9-17(24)16(13-15)22-20(28)23-18(25)10-11-19(26)27-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,24H,4,7,10-12H2,(H2,22,23,25,28)