(E)-4-[4-[3,4-bis(fluoranyl)phenoxy]butoxy]-4-oxidanylidene-but-2-enoic acid; 4-piperidin-4-yl-4H-3,1-benzothiazin-2-amine

Systemtic Name: (E)-4-[4-[3,4-bis(fluoranyl)phenoxy]butoxy]-4-oxidanylidene-but-2-enoic acid; 4-piperidin-4-yl-4H-3,1-benzothiazin-2-amine Openeye Name: (E)-4-[4-(3,4-difluorophenoxy)butoxy]-4-oxo-but-2-enoic acid; 4-(4-piperidyl)-4H-3,1-benzothiazin-2-amine CAS Name: (E)-4-[4-(3,4-difluorophenoxy)butoxy]-4-oxo-2-butenoic acid; 4-(4-piperidinyl)-4H-3,1-benzothiazin-2-amine IUPAC Name: (E)-4-[4-(3,4-difluorophenoxy)butoxy]-4-oxobut-2-enoic acid; 4-piperidin-4-yl-4H-3,1-benzothiazin-2-amine Traditional Name: (E)-4-[4-(3,4-difluorophenoxy)butoxy]-4-keto-but-2-enoic acid; [4-(4-piperidyl)-4H-3,1-benzothiazin-2-yl]amine Formula: C27H31F2N3O5S MolecularWeight: 547.613946

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1C2C3=CC=CC=C3N=C(S2)N.C1=CC(=C(C=C1OCCCCOC(=O)C=CC(=O)O)F)F

Isomeric SMILES

C1CNCCC1C2C3=CC=CC=C3N=C(S2)N.C1=CC(=C(C=C1OCCCCOC(=O)/C=C/C(=O)O)F)F

InChI

InChI=1S/C14H14F2O5.C13H17N3S/c15-11-4-3-10(9-12(11)16)20-7-1-2-8-21-14(19)6-5-13(17)18;14-13-16-11-4-2-1-3-10(11)12(17-13)9-5-7-15-8-6-9/h3-6,9H,1-2,7-8H2,(H,17,18);1-4,9,12,15H,5-8H2,(H2,14,16)/b6-5+;