5-[4-aminocarbonyl-5-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)pyrazol-1-yl]-2-chloranyl-benzoic acid

Systemtic Name: 5-[4-aminocarbonyl-5-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)pyrazol-1-yl]-2-chloranyl-benzoic acid Openeye Name: 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoyl-pyrazol-1-yl]-2-chloro-benzoic acid CAS Name: 5-[5-[[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-carbamoyl-1-pyrazolyl]-2-chlorobenzoic acid IUPAC Name: 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoic acid Traditional Name: 5-[4-carbamoyl-5-(piperonyloylthiocarbamoylamino)pyrazol-1-yl]-2-chloro-benzoic acid Formula: C20H14ClN5O6S MolecularWeight: 487.87306

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(=O)NC(=S)NC3=C(C=NN3C4=CC(=C(C=C4)Cl)C(=O)O)C(=O)N

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)NC(=S)NC3=C(C=NN3C4=CC(=C(C=C4)Cl)C(=O)O)C(=O)N

InChI

InChI=1S/C20H14ClN5O6S/c21-13-3-2-10(6-11(13)19(29)30)26-17(12(7-23-26)16(22)27)24-20(33)25-18(28)9-1-4-14-15(5-9)32-8-31-14/h1-7H,8H2,(H2,22,27)(H,29,30)(H2,24,25,28,33)