2-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-1,3-benzothiazole-5,7-dicarboxylic acid

Systemtic Name: 2-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-1,3-benzothiazole-5,7-dicarboxylic acid Openeye Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-1,3-benzothiazole-5,7-dicarboxylic acid CAS Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-1,3-benzothiazole-5,7-dicarboxylic acid IUPAC Name: 2-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-1,3-benzothiazole-5,7-dicarboxylic acid Traditional Name: 2-(3-heptadecyl-5-keto-2-pyrazolin-1-yl)-1,3-benzothiazole-5,7-dicarboxylic acid Formula: C29H41N3O5S MolecularWeight: 543.71794

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H41N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-25(33)32(31-22)29-30-24-19-21(27(34)35)18-23(28(36)37)26(24)38-29/h18-19H,2-17,20H2,1H3,(H,34,35)(H,36,37)