2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxidanylidene-propanoate; methylazanium

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxidanylidene-propanoate; methylazanium Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxo-propanoate; methylammonium CAS Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-(methylamino)-3-oxopropanoate; methylammonium IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(methylamino)-3-oxopropanoate; methylazanium Traditional Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-keto-3-(methylamino)propionate; methylammonium Formula: C13H17N3O3S2 MolecularWeight: 327.42238

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Descriptors Computed from Structure

Canonical SMILES:

C[NH3+].CNC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-]

Isomeric SMILES

C[NH3+].CNC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-]

InChI

InChI=1S/C12H12N2O3S2.CH5N/c1-13-10(15)7(11(16)17)6-18-12-14-8-4-2-3-5-9(8)19-12;1-2/h2-5,7H,6H2,1H3,(H,13,15)(H,16,17);2H2,1H3