disodium 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]benzene-1,3-disulfonate

Systemtic Name: disodium 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]benzene-1,3-disulfonate Openeye Name: disodium 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]benzene-1,3-disulfonate CAS Name: disodium 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzene-1,3-disulfonate IUPAC Name: disodium 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzene-1,3-disulfonate Traditional Name: disodium 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]benzene-1,3-disulfonate Formula: C16H8N2Na2O6S3 MolecularWeight: 466.41906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C(=CC3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C#N.[Na+].[Na+]

InChI

InChI=1S/C16H10N2O6S3.2Na/c17-9-11(16-18-13-3-1-2-4-14(13)25-16)7-10-5-6-12(26(19,20)21)8-15(10)27(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/b11-7+;;