ethyl 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)carbamoylamino]benzoate; methyl hydrogen sulfate

Systemtic Name: ethyl 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)carbamoylamino]benzoate; methyl hydrogen sulfate Openeye Name: ethyl 4-[(3-methylthiazol-3-ium-2-yl)carbamoylamino]benzoate; methyl hydrogen sulfate CAS Name: 4-[[[(3-methyl-2-thiazol-3-iumyl)amino]-oxomethyl]amino]benzoic acid ethyl ester; sulfuric acid methyl ester IUPAC Name: ethyl 4-[(3-methyl-1,3-thiazol-3-ium-2-yl)carbamoylamino]benzoate; methyl hydrogen sulfate Traditional Name: 4-[(3-methylthiazol-3-ium-2-yl)carbamoylamino]benzoic acid ethyl ester; sulfuric acid methyl ester Formula: C15H20N3O7S2+ MolecularWeight: 418.4652

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=[N+](C=CS2)C.COS(=O)(=O)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=[N+](C=CS2)C.COS(=O)(=O)O

InChI

InChI=1S/C14H15N3O3S.CH4O4S/c1-3-20-12(18)10-4-6-11(7-5-10)15-13(19)16-14-17(2)8-9-21-14;1-5-6(2,3)4/h4-9H,3H2,1-2H3,(H,15,18,19);1H3,(H,2,3,4)/p+1