ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]oxycarbonyl-phenyl-amino]propanoate

Systemtic Name: ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]oxycarbonyl-phenyl-amino]propanoate Openeye Name: ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate CAS Name: 3-(N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]oxy-oxomethyl]anilino)propanoic acid ethyl ester IUPAC Name: ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoate Traditional Name: 3-[N-[[2-[(4-amidinoanilino)methyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propionic acid ethyl ester Formula: C27H27N5O4S MolecularWeight: 517.59938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)OC2=CC3=C(C=C2)SC(=N3)CNC4=CC=C(C=C4)C(=N)N

Isomeric SMILES

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)OC2=CC3=C(C=C2)SC(=N3)CNC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C27H27N5O4S/c1-2-35-25(33)14-15-32(20-6-4-3-5-7-20)27(34)36-21-12-13-23-22(16-21)31-24(37-23)17-30-19-10-8-18(9-11-19)26(28)29/h3-13,16,30H,2,14-15,17H2,1H3,(H3,28,29)