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

Systemtic Name: ethyl 3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoate Openeye Name: ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate CAS Name: 3-(N-[[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazol-5-yl]-oxomethyl]anilino)propanoic acid ethyl ester IUPAC Name: ethyl 3-(N-[2-[(4-carbamimidoylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate Traditional Name: 3-(N-[2-[(4-amidinoanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propionic acid ethyl ester Formula: C27H27N5O3S MolecularWeight: 501.59998

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H27N5O3S/c1-2-35-25(33)14-15-32(21-6-4-3-5-7-21)27(34)19-10-13-23-22(16-19)31-24(36-23)17-30-20-11-8-18(9-12-20)26(28)29/h3-13,16,30H,2,14-15,17H2,1H3,(H3,28,29)