3-[(2Z)-5-chloranyl-2-[(6-methyl-2-methylsulfanyl-1-phenyl-pyrimidin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-5-chloranyl-2-[(6-methyl-2-methylsulfanyl-1-phenyl-pyrimidin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-5-chloro-2-[(6-methyl-2-methylsulfanyl-1-phenyl-pyrimidin-1-ium-4-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-5-chloro-2-[[6-methyl-2-(methylthio)-1-phenyl-4-pyrimidin-1-iumyl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-5-chloro-2-[(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-5-chloro-2-[[6-methyl-2-(methylthio)-1-phenyl-pyrimidin-1-ium-4-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C23H23ClN3O3S3+ MolecularWeight: 521.09502

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=NC(=C1)C=C2N(C3=C(S2)C=CC(=C3)Cl)CCCS(=O)(=O)O)SC)C4=CC=CC=C4

Isomeric SMILES

CC1=[N+](C(=NC(=C1)/C=C\2/N(C3=C(S2)C=CC(=C3)Cl)CCCS(=O)(=O)O)SC)C4=CC=CC=C4

InChI

InChI=1S/C23H22ClN3O3S3/c1-16-13-18(25-23(31-2)27(16)19-7-4-3-5-8-19)15-22-26(11-6-12-33(28,29)30)20-14-17(24)9-10-21(20)32-22/h3-5,7-10,13-15H,6,11-12H2,1-2H3/p+1