pentan-2-yl 4-[(4-cyanophenyl)carbonylcarbamothioylamino]-2-oxidanyl-benzoate

Systemtic Name: pentan-2-yl 4-[(4-cyanophenyl)carbonylcarbamothioylamino]-2-oxidanyl-benzoate Openeye Name: 1-methylbutyl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxy-benzoate CAS Name: 4-[[[[(4-cyanophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-2-hydroxybenzoic acid pentan-2-yl ester IUPAC Name: pentan-2-yl 4-[(4-cyanobenzoyl)carbamothioylamino]-2-hydroxybenzoate Traditional Name: 4-[(4-cyanobenzoyl)thiocarbamoylamino]-2-hydroxy-benzoic acid 1-methylbutyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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