5-[2-(2-sulfanylethanoylamino)ethylcarbamothioylamino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[2-(2-sulfanylethanoylamino)ethylcarbamothioylamino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[2-[(2-sulfanylacetyl)amino]ethylcarbamothioylamino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[2-[(2-mercapto-1-oxoethyl)amino]ethylamino]-sulfanylidenemethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[2-[(2-sulfanylacetyl)amino]ethylcarbamothioylamino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[2-[(2-mercaptoacetyl)amino]ethylthiocarbamoylamino]isophthalic acid Formula: C13H15N3O5S2 MolecularWeight: 357.4053

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1C(=O)O)NC(=S)NCCNC(=O)CS)C(=O)O

Isomeric SMILES

C1=C(C=C(C=C1C(=O)O)NC(=S)NCCNC(=O)CS)C(=O)O

InChI

InChI=1S/C13H15N3O5S2/c17-10(6-22)14-1-2-15-13(23)16-9-4-7(11(18)19)3-8(5-9)12(20)21/h3-5,22H,1-2,6H2,(H,14,17)(H,18,19)(H,20,21)(H2,15,16,23)