(2Z)-3-methyl-2-[(6-methyl-2-methylsulfanyl-1-phenyl-pyrimidin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole-5-sulfonate

Systemtic Name: (2Z)-3-methyl-2-[(6-methyl-2-methylsulfanyl-1-phenyl-pyrimidin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole-5-sulfonate Openeye Name: (2Z)-3-methyl-2-[(6-methyl-2-methylsulfanyl-1-phenyl-pyrimidin-1-ium-4-yl)methylene]-6-nitro-1,3-benzothiazole-5-sulfonate CAS Name: (2Z)-3-methyl-2-[[6-methyl-2-(methylthio)-1-phenyl-4-pyrimidin-1-iumyl]methylidene]-6-nitro-1,3-benzothiazole-5-sulfonate IUPAC Name: (2Z)-3-methyl-2-[(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-1-ium-4-yl)methylidene]-6-nitro-1,3-benzothiazole-5-sulfonate Traditional Name: (2Z)-3-methyl-2-[[6-methyl-2-(methylthio)-1-phenyl-pyrimidin-1-ium-4-yl]methylene]-6-nitro-1,3-benzothiazole-5-sulfonate Formula: C21H18N4O5S3 MolecularWeight: 502.58642

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=NC(=C1)C=C2N(C3=CC(=C(C=C3S2)[N+](=O)[O-])S(=O)(=O)[O-])C)SC)C4=CC=CC=C4

Isomeric SMILES

CC1=[N+](C(=NC(=C1)/C=C\2/N(C3=CC(=C(C=C3S2)[N+](=O)[O-])S(=O)(=O)[O-])C)SC)C4=CC=CC=C4

InChI

InChI=1S/C21H18N4O5S3/c1-13-9-14(22-21(31-3)24(13)15-7-5-4-6-8-15)10-20-23(2)16-12-19(33(28,29)30)17(25(26)27)11-18(16)32-20/h4-12H,1-3H3