4-[(2Z)-2-[(5-chloranyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-iodanyl-1,3-benzothiazol-3-yl]butane-1-sulfonate

Systemtic Name: 4-[(2Z)-2-[(5-chloranyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-iodanyl-1,3-benzothiazol-3-yl]butane-1-sulfonate Openeye Name: 4-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-iodo-1,3-benzothiazol-3-yl]butane-1-sulfonate CAS Name: 4-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-iodo-1,3-benzothiazol-3-yl]-1-butanesulfonate IUPAC Name: 4-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-iodo-1,3-benzothiazol-3-yl]butane-1-sulfonate Traditional Name: 4-[(2Z)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-iodo-1,3-benzothiazol-3-yl]butane-1-sulfonate Formula: C20H18ClIN2O3S3 MolecularWeight: 592.92099

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=C1C=C(C=C2)Cl)C=C3N(C4=C(S3)C=CC(=C4)I)CCCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=C1C=C(C=C2)Cl)/C=C\3/N(C4=C(S3)C=CC(=C4)I)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C20H18ClIN2O3S3/c1-23-15-10-13(21)4-6-17(15)28-19(23)12-20-24(8-2-3-9-30(25,26)27)16-11-14(22)5-7-18(16)29-20/h4-7,10-12H,2-3,8-9H2,1H3