methyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate

Systemtic Name: methyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate Openeye Name: methyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-(2-pyridyl)amino]propanoate CAS Name: 3-[[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-oxomethyl]-(2-pyridinyl)amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]-pyridin-2-ylamino]propanoate Traditional Name: 3-[[2-[(4-amidinoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-(2-pyridyl)amino]propionic acid methyl ester Formula: C25H24N6O3S MolecularWeight: 488.56146

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)SC(=N3)CNC4=CC=C(C=C4)C(=N)N

Isomeric SMILES

COC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)SC(=N3)CNC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C25H24N6O3S/c1-34-23(32)11-13-31(21-4-2-3-12-28-21)25(33)17-7-10-20-19(14-17)30-22(35-20)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)