3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Openeye Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(isobutylcarbamoylamino)isothiazole-4-carboxylic acid CAS Name: 3-(1,3-benzodioxol-5-ylmethylthio)-5-[[(2-methylpropylamino)-oxomethyl]amino]-4-isothiazolecarboxylic acid IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid Traditional Name: 5-(isobutylcarbamoylamino)-3-(piperonylthio)isothiazole-4-carboxylic acid Formula: C17H19N3O5S2 MolecularWeight: 409.47986

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)NC1=C(C(=NS1)SCC2=CC3=C(C=C2)OCO3)C(=O)O

Isomeric SMILES

CC(C)CNC(=O)NC1=C(C(=NS1)SCC2=CC3=C(C=C2)OCO3)C(=O)O

InChI

InChI=1S/C17H19N3O5S2/c1-9(2)6-18-17(23)19-14-13(16(21)22)15(20-27-14)26-7-10-3-4-11-12(5-10)25-8-24-11/h3-5,9H,6-8H2,1-2H3,(H,21,22)(H2,18,19,23)