1,3-benzothiazol-2-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]-methyl-azanium

Systemtic Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]-methyl-azanium Openeye Name: 1,3-benzothiazol-2-ylmethyl-[(1S)-2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl]-methyl-ammonium CAS Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylammonium IUPAC Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium Traditional Name: 1,3-benzothiazol-2-ylmethyl-[(1S)-2-(4-carbethoxy-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl]-methyl-ammonium Formula: C21H26N3O3S+ MolecularWeight: 400.51444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)[NH+](C)CC2=NC3=CC=CC=C3S2)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@H](C)[NH+](C)CC2=NC3=CC=CC=C3S2)C

InChI

InChI=1S/C21H25N3O3S/c1-6-27-21(26)18-12(2)19(22-13(18)3)20(25)14(4)24(5)11-17-23-15-9-7-8-10-16(15)28-17/h7-10,14,22H,6,11H2,1-5H3/p+1/t14-/m0/s1