[(4E)-4-[(3-phenyl-2H-1,3-benzothiazol-2-yl)methylidene]pyrimidin-1-yl]-propyl-azanium ethanoate

Systemtic Name: [(4E)-4-[(3-phenyl-2H-1,3-benzothiazol-2-yl)methylidene]pyrimidin-1-yl]-propyl-azanium ethanoate Openeye Name: [(4E)-4-[(3-phenyl-2H-1,3-benzothiazol-2-yl)methylene]pyrimidin-1-yl]-propyl-ammonium acetate CAS Name: [(4E)-4-[(3-phenyl-2H-1,3-benzothiazol-2-yl)methylidene]-1-pyrimidinyl]-propylammonium acetate IUPAC Name: [(4E)-4-[(3-phenyl-2H-1,3-benzothiazol-2-yl)methylidene]pyrimidin-1-yl]-propylazanium acetate Traditional Name: [(4E)-4-[(3-phenyl-2H-1,3-benzothiazol-2-yl)methylene]pyrimidin-1-yl]-propyl-ammonium acetate Formula: C23H26N4O2S MolecularWeight: 422.54314

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH2+]N1C=CC(=CC2N(C3=CC=CC=C3S2)C4=CC=CC=C4)N=C1.CC(=O)[O-]

Isomeric SMILES

CCC[NH2+]N1C=C/C(=C\C2N(C3=CC=CC=C3S2)C4=CC=CC=C4)/N=C1.CC(=O)[O-]

InChI

InChI=1S/C21H22N4S.C2H4O2/c1-2-13-23-24-14-12-17(22-16-24)15-21-25(18-8-4-3-5-9-18)19-10-6-7-11-20(19)26-21;1-2(3)4/h3-12,14-16,21,23H,2,13H2,1H3;1H3,(H,3,4)/b17-15+;