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

Systemtic Name: 3-[[2-[[(4-carbamimidoylphenyl)-methyl-amino]methyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoic acid Openeye Name: 3-(N-[2-[(4-carbamimidoyl-N-methyl-anilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid CAS Name: 3-(N-[[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-benzothiazol-5-yl]-oxomethyl]anilino)propanoic acid IUPAC Name: 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid Traditional Name: 3-(N-[2-[(4-amidino-N-methyl-anilino)methyl]-1,3-benzothiazole-5-carbonyl]anilino)propionic acid Formula: C26H25N5O3S MolecularWeight: 487.5734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=NC2=C(S1)C=CC(=C2)C(=O)N(CCC(=O)O)C3=CC=CC=C3)C4=CC=C(C=C4)C(=N)N

Isomeric SMILES

CN(CC1=NC2=C(S1)C=CC(=C2)C(=O)N(CCC(=O)O)C3=CC=CC=C3)C4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C26H25N5O3S/c1-30(19-10-7-17(8-11-19)25(27)28)16-23-29-21-15-18(9-12-22(21)35-23)26(34)31(14-13-24(32)33)20-5-3-2-4-6-20/h2-12,15H,13-14,16H2,1H3,(H3,27,28)(H,32,33)