9-[3-azanyl-2-cyano-1-(3-ethoxy-4-oxidanyl-phenyl)-3-sulfanylidene-propyl]-10-oxidanylidene-7,11-dioxaspiro[5.5]undec-8-en-8-olate

Systemtic Name: 9-[3-azanyl-2-cyano-1-(3-ethoxy-4-oxidanyl-phenyl)-3-sulfanylidene-propyl]-10-oxidanylidene-7,11-dioxaspiro[5.5]undec-8-en-8-olate Openeye Name: 9-[3-amino-2-cyano-1-(3-ethoxy-4-hydroxy-phenyl)-3-thioxo-propyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate CAS Name: 9-[3-amino-2-cyano-1-(3-ethoxy-4-hydroxyphenyl)-3-sulfanylidenepropyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate IUPAC Name: 9-[3-amino-2-cyano-1-(3-ethoxy-4-hydroxyphenyl)-3-sulfanylidenepropyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate Traditional Name: 9-[3-amino-2-cyano-1-(3-ethoxy-4-hydroxy-phenyl)-3-thioxo-propyl]-10-keto-7,11-dioxaspiro[5.5]undec-8-en-8-olate Formula: C21H23N2O6S- MolecularWeight: 431.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=C(OC3(CCCCC3)OC2=O)[O-])C(C#N)C(=S)N)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=C(OC3(CCCCC3)OC2=O)[O-])C(C#N)C(=S)N)O

InChI

InChI=1S/C21H24N2O6S/c1-2-27-15-10-12(6-7-14(15)24)16(13(11-22)18(23)30)17-19(25)28-21(29-20(17)26)8-4-3-5-9-21/h6-7,10,13,16,24-25H,2-5,8-9H2,1H3,(H2,23,30)/p-1