4-[(2Z)-5-chloranyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

Systemtic Name: 4-[(2Z)-5-chloranyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid Openeye Name: 4-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid CAS Name: 4-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-2-butanesulfonic acid IUPAC Name: 4-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid Traditional Name: 4-[(2Z)-5-chloro-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid Formula: C21H22ClN2O3S3+ MolecularWeight: 482.05898

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(C)S(=O)(=O)O

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C\3/N(C4=C(S3)C=CC(=C4)Cl)CCC(C)S(=O)(=O)O

InChI

InChI=1S/C21H21ClN2O3S3/c1-3-23-16-6-4-5-7-18(16)28-20(23)13-21-24(11-10-14(2)30(25,26)27)17-12-15(22)8-9-19(17)29-21/h4-9,12-14H,3,10-11H2,1-2H3/p+1