1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)diazenyl]-5-oxidanylidene-4H-pyrazole-3-carboxylic acid

Systemtic Name: 1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)diazenyl]-5-oxidanylidene-4H-pyrazole-3-carboxylic acid Openeye Name: 1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)azo]-5-oxo-4H-pyrazole-3-carboxylic acid CAS Name: 1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)azo]-5-oxo-4H-pyrazole-3-carboxylic acid IUPAC Name: 1-(2-carboxyethyl)-4-[(2-ethylsulfonyl-1,3-benzothiazol-6-yl)diazenyl]-5-oxo-4H-pyrazole-3-carboxylic acid Traditional Name: 1-(2-carboxyethyl)-4-[(2-esyl-1,3-benzothiazol-6-yl)azo]-5-keto-2-pyrazoline-3-carboxylic acid Formula: C16H15N5O7S2 MolecularWeight: 453.4496

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC2=C(S1)C=C(C=C2)N=NC3C(=NN(C3=O)CCC(=O)O)C(=O)O

Isomeric SMILES

CCS(=O)(=O)C1=NC2=C(S1)C=C(C=C2)N=NC3C(=NN(C3=O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C16H15N5O7S2/c1-2-30(27,28)16-17-9-4-3-8(7-10(9)29-16)18-19-12-13(15(25)26)20-21(14(12)24)6-5-11(22)23/h3-4,7,12H,2,5-6H2,1H3,(H,22,23)(H,25,26)