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

Systemtic Name: 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]oxycarbonyl-phenyl-amino]propanoic acid Openeye Name: 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoic acid CAS Name: 3-(N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]oxy-oxomethyl]anilino)propanoic acid IUPAC Name: 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propanoic acid Traditional Name: 3-[N-[[2-[(4-amidinoanilino)methyl]-1,3-benzothiazol-5-yl]oxycarbonyl]anilino]propionic acid Formula: C25H23N5O4S MolecularWeight: 489.54622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H23N5O4S/c26-24(27)16-6-8-17(9-7-16)28-15-22-29-20-14-19(10-11-21(20)35-22)34-25(33)30(13-12-23(31)32)18-4-2-1-3-5-18/h1-11,14,28H,12-13,15H2,(H3,26,27)(H,31,32)