4-[[5-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-3-methoxy-2-oxidanyl-phenyl]methylsulfanyl]butanoic acid

Systemtic Name: 4-[[5-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-3-methoxy-2-oxidanyl-phenyl]methylsulfanyl]butanoic acid Openeye Name: 4-[[5-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-hydroxy-3-methoxy-phenyl]methylsulfanyl]butanoic acid CAS Name: 4-[[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]methylthio]butanoic acid IUPAC Name: 4-[[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-hydroxy-3-methoxyphenyl]methylsulfanyl]butanoic acid Traditional Name: 4-[[5-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-hydroxy-3-methoxy-benzyl]thio]butyric acid Formula: C16H18N2O5S MolecularWeight: 350.38952

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)CSCCCC(=O)O)C=C(C#N)C(=O)N

Isomeric SMILES

COC1=CC(=CC(=C1O)CSCCCC(=O)O)/C=C(\C#N)/C(=O)N

InChI

InChI=1S/C16H18N2O5S/c1-23-13-7-10(5-11(8-17)16(18)22)6-12(15(13)21)9-24-4-2-3-14(19)20/h5-7,21H,2-4,9H2,1H3,(H2,18,22)(H,19,20)/b11-5+