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

Systemtic Name: sodium 3-[(2Z)-5-methyl-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: sodium 3-[(2Z)-5-methyl-2-(2-thioxobutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: sodium 3-[(2Z)-5-methyl-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: sodium 3-[(2Z)-5-methyl-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: sodium 3-[(2Z)-5-methyl-2-(2-thioxobutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C15H18NNaO3S3 MolecularWeight: 379.49309

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H19NO3S3.Na/c1-3-12(20)10-15-16(7-4-8-22(17,18)19)13-9-11(2)5-6-14(13)21-15;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18,19);/q;+1/p-1/b15-10-;