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

Systemtic Name: ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoate Openeye Name: ethyl 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate CAS Name: 3-(N-[[2-[[(4-carbamimidoylphenyl)thio]methyl]-1,3-benzothiazol-5-yl]-oxomethyl]anilino)propanoic acid ethyl ester IUPAC Name: ethyl 3-(N-[2-[(4-carbamimidoylphenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate Traditional Name: 3-(N-[2-[[(4-amidinophenyl)thio]methyl]-1,3-benzothiazole-5-carbonyl]anilino)propionic acid ethyl ester Formula: C27H26N4O3S2 MolecularWeight: 518.65034

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

InChI

InChI=1S/C27H26N4O3S2/c1-2-34-25(32)14-15-31(20-6-4-3-5-7-20)27(33)19-10-13-23-22(16-19)30-24(36-23)17-35-21-11-8-18(9-12-21)26(28)29/h3-13,16H,2,14-15,17H2,1H3,(H3,28,29)