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

Systemtic Name: 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoic acid Openeye Name: 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid CAS Name: 3-(N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-oxomethyl]anilino)propanoic acid IUPAC Name: 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid Traditional Name: 3-(N-[2-[(4-amidinoanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propionic acid Formula: C25H23N5O3S MolecularWeight: 473.54682

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C25H23N5O3S/c26-24(27)16-6-9-18(10-7-16)28-15-22-29-20-14-17(8-11-21(20)34-22)25(33)30(13-12-23(31)32)19-4-2-1-3-5-19/h1-11,14,28H,12-13,15H2,(H3,26,27)(H,31,32)