2-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-3H-1,3-benzothiazole-2-sulfonic acid

Systemtic Name: 2-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-3H-1,3-benzothiazole-2-sulfonic acid Openeye Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3H-1,3-benzothiazole-2-sulfonic acid CAS Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3H-1,3-benzothiazole-2-sulfonic acid IUPAC Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3H-1,3-benzothiazole-2-sulfonic acid Traditional Name: 2-(3-heptadecyl-5-keto-2-pyrazolin-1-yl)-3H-1,3-benzothiazole-2-sulfonic acid Formula: C27H43N3O4S2 MolecularWeight: 537.77802

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2(NC3=CC=CC=C3S2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2(NC3=CC=CC=C3S2)S(=O)(=O)O

InChI

InChI=1S/C27H43N3O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-22-26(31)30(29-23)27(36(32,33)34)28-24-20-17-18-21-25(24)35-27/h17-18,20-21,28H,2-16,19,22H2,1H3,(H,32,33,34)