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

Systemtic Name: 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoic acid Openeye Name: 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid CAS Name: 3-(N-[[2-[[(4-carbamimidoylphenyl)thio]methyl]-1,3-benzothiazol-5-yl]-oxomethyl]anilino)propanoic acid IUPAC Name: 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid Traditional Name: 3-(N-[2-[[(4-amidinophenyl)thio]methyl]-1,3-benzothiazole-5-carbonyl]anilino)propionic acid Formula: C25H22N4O3S2 MolecularWeight: 490.59718

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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)CSC4=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)CSC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C25H22N4O3S2/c26-24(27)16-6-9-19(10-7-16)33-15-22-28-20-14-17(8-11-21(20)34-22)25(32)29(13-12-23(30)31)18-4-2-1-3-5-18/h1-11,14H,12-13,15H2,(H3,26,27)(H,30,31)