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

Systemtic Name: methyl 5-[4-aminocarbonyl-5-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)pyrazol-1-yl]-2-chloranyl-benzoate Openeye Name: methyl 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoyl-pyrazol-1-yl]-2-chloro-benzoate CAS Name: 5-[5-[[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-carbamoyl-1-pyrazolyl]-2-chlorobenzoic acid methyl ester IUPAC Name: methyl 5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate Traditional Name: 5-[4-carbamoyl-5-(piperonyloylthiocarbamoylamino)pyrazol-1-yl]-2-chloro-benzoic acid methyl ester Formula: C21H16ClN5O6S MolecularWeight: 501.89964

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)N2C(=C(C=N2)C(=O)N)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4)Cl

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)N2C(=C(C=N2)C(=O)N)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4)Cl

InChI

InChI=1S/C21H16ClN5O6S/c1-31-20(30)12-7-11(3-4-14(12)22)27-18(13(8-24-27)17(23)28)25-21(34)26-19(29)10-2-5-15-16(6-10)33-9-32-15/h2-8H,9H2,1H3,(H2,23,28)(H2,25,26,29,34)