sodium 3-[(2Z)-5-chloranyl-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: sodium 3-[(2Z)-5-chloranyl-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: sodium 3-[(2Z)-5-chloro-2-(2-thioxopropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: sodium 3-[(2Z)-5-chloro-2-(2-thioxopropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C13H13ClNNaO3S3 MolecularWeight: 385.88499

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Descriptors Computed from Structure

Canonical SMILES:

CC(=S)C=C1N(C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC(=S)/C=C\1/N(C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C13H14ClNO3S3.Na/c1-9(19)7-13-15(5-2-6-21(16,17)18)11-8-10(14)3-4-12(11)20-13;/h3-4,7-8H,2,5-6H2,1H3,(H,16,17,18);/q;+1/p-1/b13-7-;