4-[4-[(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-1-chloranyl-1-oxidanyl-ethyl]-5-oxidanylidene-1-pyridin-2-yl-2-sulfanylidene-imidazolidin-1-ium-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[4-[(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-1-chloranyl-1-oxidanyl-ethyl]-5-oxidanylidene-1-pyridin-2-yl-2-sulfanylidene-imidazolidin-1-ium-1-yl]butane-1-sulfonic acid Openeye Name: 4-[4-[(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-1-chloro-1-hydroxy-ethyl]-5-oxo-1-(2-pyridyl)-2-thioxo-imidazolidin-1-ium-1-yl]butane-1-sulfonic acid CAS Name: 4-[4-[(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-1-chloro-1-hydroxyethyl]-5-oxo-1-(2-pyridinyl)-2-sulfanylidene-1-imidazolidin-1-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[4-[(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-1-chloro-1-hydroxyethyl]-5-oxo-1-pyridin-2-yl-2-sulfanylideneimidazolidin-1-ium-1-yl]butane-1-sulfonic acid Traditional Name: 4-[4-[(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-1-chloro-1-hydroxy-ethyl]-5-keto-1-(2-pyridyl)-2-thioxo-imidazolidin-1-ium-1-yl]butane-1-sulfonic acid Formula: C21H22ClN4O6S2+ MolecularWeight: 526.00558

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=CC(C3C(=O)[N+](C(=S)N3)(CCCCS(=O)(=O)O)C4=CC=CC=N4)(O)Cl)O2

Isomeric SMILES

C1=CC=C2C(=C1)N/C(=C\C(C3C(=O)[N+](C(=S)N3)(CCCCS(=O)(=O)O)C4=CC=CC=N4)(O)Cl)/O2

InChI

InChI=1S/C21H21ClN4O6S2/c22-21(28,13-17-24-14-7-1-2-8-15(14)32-17)18-19(27)26(20(33)25-18,16-9-3-4-10-23-16)11-5-6-12-34(29,30)31/h1-4,7-10,13,18,24,28H,5-6,11-12H2,(H-,25,29,30,31,33)/p+1/b17-13+