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

Systemtic Name: 2-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-1,3-benzothiazole-4-sulfonic acid Openeye Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-1,3-benzothiazole-4-sulfonic acid CAS Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-1,3-benzothiazole-4-sulfonic acid IUPAC Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-1,3-benzothiazole-4-sulfonic acid Traditional Name: 2-(3-heptadecyl-5-keto-2-pyrazolin-1-yl)-1,3-benzothiazole-4-sulfonic acid Formula: C27H41N3O4S2 MolecularWeight: 535.76214

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=NC3=C(S2)C=CC=C3S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=NC3=C(S2)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C27H41N3O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-21-25(31)30(29-22)27-28-26-23(35-27)19-17-20-24(26)36(32,33)34/h17,19-20H,2-16,18,21H2,1H3,(H,32,33,34)