diethyl 5-[2-(2-azanyl-1,3-benzothiazol-3-ium-3-yl)ethanoylamino]-3-methyl-thiophene-2,4-dicarboxylate hydrochloride

Systemtic Name: diethyl 5-[2-(2-azanyl-1,3-benzothiazol-3-ium-3-yl)ethanoylamino]-3-methyl-thiophene-2,4-dicarboxylate hydrochloride Openeye Name: diethyl 5-[[2-(2-amino-1,3-benzothiazol-3-ium-3-yl)acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate hydrochloride CAS Name: 5-[[2-(2-amino-1,3-benzothiazol-3-ium-3-yl)-1-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester hydrochloride IUPAC Name: diethyl 5-[[2-(2-amino-1,3-benzothiazol-3-ium-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate hydrochloride Traditional Name: 5-[[2-(2-amino-1,3-benzothiazol-3-ium-3-yl)acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester hydrochloride Formula: C20H23ClN3O5S2+ MolecularWeight: 484.99672

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)C[N+]2=C(SC3=CC=CC=C32)N.Cl

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)C[N+]2=C(SC3=CC=CC=C32)N.Cl

InChI

InChI=1S/C20H21N3O5S2.ClH/c1-4-27-18(25)15-11(3)16(19(26)28-5-2)30-17(15)22-14(24)10-23-12-8-6-7-9-13(12)29-20(23)21;/h6-9,21H,4-5,10H2,1-3H3,(H,22,24,25,26);1H/p+1