3-[2-[3-azanylidene-4-(1,3-benzodioxol-5-ylmethylideneamino)-5-oxidanylidene-thiolan-2-yl]ethanoylamino]benzoic acid

Systemtic Name: 3-[2-[3-azanylidene-4-(1,3-benzodioxol-5-ylmethylideneamino)-5-oxidanylidene-thiolan-2-yl]ethanoylamino]benzoic acid Openeye Name: 3-[[2-[4-(1,3-benzodioxol-5-ylmethyleneamino)-3-imino-5-oxo-tetrahydrothiophen-2-yl]acetyl]amino]benzoic acid CAS Name: 3-[[2-[4-(1,3-benzodioxol-5-ylmethylideneamino)-3-imino-5-oxo-2-thiolanyl]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-[4-(1,3-benzodioxol-5-ylmethylideneamino)-3-imino-5-oxothiolan-2-yl]acetyl]amino]benzoic acid Traditional Name: 3-[[2-[3-imino-5-keto-4-(piperonylideneamino)tetrahydrothiophen-2-yl]acetyl]amino]benzoic acid Formula: C21H17N3O6S MolecularWeight: 439.44118

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=NC3C(=N)C(SC3=O)CC(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C=NC3C(=N)C(SC3=O)CC(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C21H17N3O6S/c22-18-16(8-17(25)24-13-3-1-2-12(7-13)20(26)27)31-21(28)19(18)23-9-11-4-5-14-15(6-11)30-10-29-14/h1-7,9,16,19,22H,8,10H2,(H,24,25)(H,26,27)