2-[[4-azanyl-5-methyl-5-pyridin-2-yl-3,6-bis(sulfanylidene)octan-4-yl]amino]benzoic acid

Systemtic Name: 2-[[4-azanyl-5-methyl-5-pyridin-2-yl-3,6-bis(sulfanylidene)octan-4-yl]amino]benzoic acid Openeye Name: 2-[[1-amino-2-methyl-1-propanethioyl-2-(2-pyridyl)-3-thioxo-pentyl]amino]benzoic acid CAS Name: 2-[[4-amino-5-methyl-5-(2-pyridinyl)-3,6-bis(sulfanylidene)octan-4-yl]amino]benzoic acid IUPAC Name: 2-[[4-amino-5-methyl-5-pyridin-2-yl-3,6-bis(sulfanylidene)octan-4-yl]amino]benzoic acid Traditional Name: 2-[[1-amino-2-methyl-1-propanethioyl-2-(2-pyridyl)-3-thioxo-pentyl]amino]benzoic acid Formula: C21H25N3O2S2 MolecularWeight: 415.5721

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=S)C(C)(C1=CC=CC=N1)C(C(=S)CC)(N)NC2=CC=CC=C2C(=O)O

Isomeric SMILES

CCC(=S)C(C)(C1=CC=CC=N1)C(C(=S)CC)(N)NC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C21H25N3O2S2/c1-4-17(27)20(3,16-12-8-9-13-23-16)21(22,18(28)5-2)24-15-11-7-6-10-14(15)19(25)26/h6-13,24H,4-5,22H2,1-3H3,(H,25,26)