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

Systemtic Name: 3-phenylpropyl 4-[(3-chloranyl-4-methoxy-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(3-chloro-4-methoxy-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(3-chloro-4-methoxyanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(3-chloro-4-methoxyphenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(3-chloro-4-methoxy-phenyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C21H23ClN2O4S MolecularWeight: 434.93632

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)Cl

InChI

InChI=1S/C21H23ClN2O4S/c1-27-18-10-9-16(14-17(18)22)23-21(29)24-19(25)11-12-20(26)28-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,23,24,25,29)