ethyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]ethanoylamino]-3-methyl-thiophene-2-carboxylate

Systemtic Name: ethyl 5-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]ethanoylamino]-3-methyl-thiophene-2-carboxylate Openeye Name: ethyl 5-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-3-methyl-thiophene-2-carboxylate CAS Name: 5-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-iumyl]-1-oxoethyl]amino]-3-methyl-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate Traditional Name: 5-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-3-methyl-thiophene-2-carboxylic acid ethyl ester Formula: C21H24N3O3S2+ MolecularWeight: 430.56356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(S1)NC(=O)C[NH+]2CCCC2C3=NC4=CC=CC=C4S3)C

Isomeric SMILES

CCOC(=O)C1=C(C=C(S1)NC(=O)C[NH+]2CCC[C@H]2C3=NC4=CC=CC=C4S3)C

InChI

InChI=1S/C21H23N3O3S2/c1-3-27-21(26)19-13(2)11-18(29-19)23-17(25)12-24-10-6-8-15(24)20-22-14-7-4-5-9-16(14)28-20/h4-5,7,9,11,15H,3,6,8,10,12H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1