2-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]-quinolin-8-ylsulfonyl-amino]ethanoic acid

Systemtic Name: 2-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]-quinolin-8-ylsulfonyl-amino]ethanoic acid Openeye Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-(8-quinolylsulfonyl)amino]acetic acid CAS Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-(8-quinolinylsulfonyl)amino]acetic acid IUPAC Name: 2-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid Traditional Name: 2-[[2-[(4-amidinoanilino)methyl]-1,3-benzothiazol-5-yl]-(8-quinolylsulfonyl)amino]acetic acid Formula: C26H22N6O4S2 MolecularWeight: 546.62068

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=C1)S(=O)(=O)N(CC(=O)O)C3=CC4=C(C=C3)SC(=N4)CNC5=CC=C(C=C5)C(=N)N)N=CC=C2

Isomeric SMILES

C1=CC2=C(C(=C1)S(=O)(=O)N(CC(=O)O)C3=CC4=C(C=C3)SC(=N4)CNC5=CC=C(C=C5)C(=N)N)N=CC=C2

InChI

InChI=1S/C26H22N6O4S2/c27-26(28)17-6-8-18(9-7-17)30-14-23-31-20-13-19(10-11-21(20)37-23)32(15-24(33)34)38(35,36)22-5-1-3-16-4-2-12-29-25(16)22/h1-13,30H,14-15H2,(H3,27,28)(H,33,34)