ethyl 1-methyl-3-phenyl-4H-1,4-benzothiazin-1-ium-2-carboxylate; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: ethyl 1-methyl-3-phenyl-4H-1,4-benzothiazin-1-ium-2-carboxylate; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: ethyl 1-methyl-3-phenyl-4H-1,4-benzothiazin-1-ium-2-carboxylate; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; 1-methyl-3-phenyl-4H-1,4-benzothiazin-1-ium-2-carboxylic acid ethyl ester IUPAC Name: ethyl 1-methyl-3-phenyl-4H-1,4-benzothiazin-1-ium-2-carboxylate; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; 1-methyl-3-phenyl-4H-1,4-benzothiazin-1-ium-2-carboxylic acid ethyl ester Formula: C22H21NO6S MolecularWeight: 427.47024

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC2=CC=CC=C2[S+]1C)C3=CC=CC=C3.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCOC(=O)C1=C(NC2=CC=CC=C2[S+]1C)C3=CC=CC=C3.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C18H17NO2S.C4H4O4/c1-3-21-18(20)17-16(13-9-5-4-6-10-13)19-14-11-7-8-12-15(14)22(17)2;5-3(6)1-2-4(7)8/h4-12H,3H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+