3-[(2E)-2-(oxidanylideneazaniumylmethylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-(oxidanylideneazaniumylmethylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-(oxoammoniomethylene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-(oxoammoniomethylidene)-1-benzo[e][1,3]benzothiazolyl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-(oxoazaniumylmethylidene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-(ketoammoniomethylene)benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate Formula: C15H14N2O4S2 MolecularWeight: 350.41266

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC3=C2N(C(=C[NH+]=O)S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C=CC3=C2N(/C(=C\[NH+]=O)/S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C15H14N2O4S2/c18-16-10-14-17(8-3-9-23(19,20)21)15-12-5-2-1-4-11(12)6-7-13(15)22-14/h1-2,4-7,10H,3,8-9H2,(H,19,20,21)/b14-10+