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

Systemtic Name: (E)-4-[4-(4-chloranylphenoxy)butoxy]-4-oxidanylidene-but-2-enoic acid; 4-piperidin-4-yl-4H-3,1-benzothiazin-2-amine Openeye Name: (E)-4-[4-(4-chlorophenoxy)butoxy]-4-oxo-but-2-enoic acid; 4-(4-piperidyl)-4H-3,1-benzothiazin-2-amine CAS Name: (E)-4-[4-(4-chlorophenoxy)butoxy]-4-oxo-2-butenoic acid; 4-(4-piperidinyl)-4H-3,1-benzothiazin-2-amine IUPAC Name: (E)-4-[4-(4-chlorophenoxy)butoxy]-4-oxobut-2-enoic acid; 4-piperidin-4-yl-4H-3,1-benzothiazin-2-amine Traditional Name: (E)-4-[4-(4-chlorophenoxy)butoxy]-4-keto-but-2-enoic acid; [4-(4-piperidyl)-4H-3,1-benzothiazin-2-yl]amine Formula: C27H32ClN3O5S MolecularWeight: 546.07808

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H15ClO5.C13H17N3S/c15-11-3-5-12(6-4-11)19-9-1-2-10-20-14(18)8-7-13(16)17;14-13-16-11-4-2-1-3-10(11)12(17-13)9-5-7-15-8-6-9/h3-8H,1-2,9-10H2,(H,16,17);1-4,9,12,15H,5-8H2,(H2,14,16)/b8-7+;