ethyl 2-[[6-(2-pyridin-1-ium-2-ylsulfanylethanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanoate

Systemtic Name: ethyl 2-[[6-(2-pyridin-1-ium-2-ylsulfanylethanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[6-[(2-pyridin-1-ium-2-ylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate CAS Name: 2-[[6-[[1-oxo-2-(2-pyridin-1-iumylthio)ethyl]amino]-1,3-benzothiazol-2-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[[6-[(2-pyridin-1-ium-2-ylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate Traditional Name: 2-[[6-[[2-(pyridin-1-ium-2-ylthio)acetyl]amino]-1,3-benzothiazol-2-yl]thio]acetic acid ethyl ester Formula: C18H18N3O3S3+ MolecularWeight: 420.54882

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=NC2=C(S1)C=C(C=C2)NC(=O)CSC3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)CSC1=NC2=C(S1)C=C(C=C2)NC(=O)CSC3=CC=CC=[NH+]3

InChI

InChI=1S/C18H17N3O3S3/c1-2-24-17(23)11-26-18-21-13-7-6-12(9-14(13)27-18)20-15(22)10-25-16-5-3-4-8-19-16/h3-9H,2,10-11H2,1H3,(H,20,22)/p+1