3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid

Systemtic Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid Openeye Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid CAS Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-[4-[[1-(1-iminoethyl)-3-pyrrolidinyl]oxy]phenyl]propanoic acid IUPAC Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid Traditional Name: 2-[4-(1-acetimidoylpyrrolidin-3-yl)oxyphenyl]-3-(5-amidino-1,3-benzothiazol-2-yl)propionic acid Formula: C23H25N5O3S MolecularWeight: 451.5413

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=NC4=C(S3)C=CC(=C4)C(=N)N)C(=O)O

Isomeric SMILES

CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=NC4=C(S3)C=CC(=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C23H25N5O3S/c1-13(24)28-9-8-17(12-28)31-16-5-2-14(3-6-16)18(23(29)30)11-21-27-19-10-15(22(25)26)4-7-20(19)32-21/h2-7,10,17-18,24H,8-9,11-12H2,1H3,(H3,25,26)(H,29,30)