3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid

Systemtic Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid Openeye Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid CAS Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-[4-(3-pyrrolidinyloxy)phenyl]propanoic acid IUPAC Name: 3-(5-carbamimidoyl-1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-3-yloxyphenyl)propanoic acid Traditional Name: 3-(5-amidino-1,3-benzothiazol-2-yl)-2-(4-pyrrolidin-3-yloxyphenyl)propionic acid Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCC1OC2=CC=C(C=C2)C(CC3=NC4=C(S3)C=CC(=C4)C(=N)N)C(=O)O

Isomeric SMILES

C1CNCC1OC2=CC=C(C=C2)C(CC3=NC4=C(S3)C=CC(=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C21H22N4O3S/c22-20(23)13-3-6-18-17(9-13)25-19(29-18)10-16(21(26)27)12-1-4-14(5-2-12)28-15-7-8-24-11-15/h1-6,9,15-16,24H,7-8,10-11H2,(H3,22,23)(H,26,27)