3-[4-[(Z)-N-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-C-methyl-carbonimidoyl]-5-methyl-furan-2-yl]propanoic acid

Systemtic Name: 3-[4-[(Z)-N-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-C-methyl-carbonimidoyl]-5-methyl-furan-2-yl]propanoic acid Openeye Name: 3-[4-[(Z)-N-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-C-methyl-carbonimidoyl]-5-methyl-2-furyl]propanoic acid CAS Name: 3-[4-[(1Z)-1-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]hydrazinylidene]ethyl]-5-methyl-2-furanyl]propanoic acid IUPAC Name: 3-[4-[(Z)-N-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid Traditional Name: 3-[5-methyl-4-[(Z)-C-methyl-N-(piperonylthiocarbamoylamino)carbonimidoyl]-2-furyl]propionic acid Formula: C19H21N3O5S MolecularWeight: 403.45214

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(O1)CCC(=O)O)C(=NNC(=S)NCC2=CC3=C(C=C2)OCO3)C

Isomeric SMILES

CC1=C(C=C(O1)CCC(=O)O)/C(=N\NC(=S)NCC2=CC3=C(C=C2)OCO3)/C

InChI

InChI=1S/C19H21N3O5S/c1-11(15-8-14(27-12(15)2)4-6-18(23)24)21-22-19(28)20-9-13-3-5-16-17(7-13)26-10-25-16/h3,5,7-8H,4,6,9-10H2,1-2H3,(H,23,24)(H2,20,22,28)/b21-11-