sodium 2-[4-(2-cyanoethanoylamino)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

Systemtic Name: sodium 2-[4-(2-cyanoethanoylamino)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Openeye Name: sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate CAS Name: sodium 2-[4-[(2-cyano-1-oxoethyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate IUPAC Name: sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Traditional Name: sodium 2-[4-[(2-cyanoacetyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate Formula: C17H12N3NaO4S2 MolecularWeight: 409.41465

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CC#N)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CC#N)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C17H13N3O4S2.Na/c1-10-2-7-13-15(16(10)26(22,23)24)25-17(20-13)11-3-5-12(6-4-11)19-14(21)8-9-18;/h2-7H,8H2,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1