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

Systemtic Name: sodium 3-[(2Z)-5-chloranyl-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: sodium 3-[(2Z)-5-chloro-2-(2-thioxobutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: sodium 3-[(2Z)-5-chloro-2-(2-sulfanylidenebutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: sodium 3-[(2Z)-5-chloro-2-(2-thioxobutylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C14H15ClNNaO3S3 MolecularWeight: 399.91157

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H16ClNO3S3.Na/c1-2-11(20)9-14-16(6-3-7-22(17,18)19)12-8-10(15)4-5-13(12)21-14;/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,19);/q;+1/p-1/b14-9-;