pentyl 4-[(4-cyanophenyl)carbonylcarbamothioylamino]-2-oxidanyl-benzoate

Systemtic Name: pentyl 4-[(4-cyanophenyl)carbonylcarbamothioylamino]-2-oxidanyl-benzoate Openeye Name: pentyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxy-benzoate CAS Name: 4-[[[[(4-cyanophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-2-hydroxybenzoic acid pentyl ester IUPAC Name: pentyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxybenzoate Traditional Name: 4-[(4-cyanobenzoyl)thiocarbamoylamino]-2-hydroxy-benzoic acid amyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O

Isomeric SMILES

CCCCCOC(=O)C1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N)O

InChI

InChI=1S/C21H21N3O4S/c1-2-3-4-11-28-20(27)17-10-9-16(12-18(17)25)23-21(29)24-19(26)15-7-5-14(13-22)6-8-15/h5-10,12,25H,2-4,11H2,1H3,(H2,23,24,26,29)