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

Systemtic Name: sodium 3-[(2Z)-5-methoxy-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: sodium 3-[(2Z)-5-methoxy-2-(2-thioxopropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: sodium 3-[(2Z)-5-methoxy-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: sodium 3-[(2Z)-5-methoxy-2-(2-sulfanylidenepropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: sodium 3-[(2Z)-5-methoxy-2-(2-thioxopropylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C14H16NNaO4S3 MolecularWeight: 381.46591

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H17NO4S3.Na/c1-10(20)8-14-15(6-3-7-22(16,17)18)12-9-11(19-2)4-5-13(12)21-14;/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18);/q;+1/p-1/b14-8-;