4-[[4-aminocarbonyl-3-(aminocarbonylamino)-5-(3-pyrrolidin-1-ylpropyl)-2H-1,2-thiazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-aminocarbonyl-3-(aminocarbonylamino)-5-(3-pyrrolidin-1-ylpropyl)-2H-1,2-thiazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropyl)-3-ureido-2H-isothiazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-carbamoyl-3-(carbamoylamino)-5-[3-(1-pyrrolidinyl)propyl]-2H-isothiazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-carbamoyl-3-(carbamoylamino)-5-(3-pyrrolidin-1-ylpropyl)-2H-1,2-thiazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-carbamoyl-5-(3-pyrrolidinopropyl)-3-ureido-4-isothiazolin-3-yl]thio]methyl]benzoic acid Formula: C20H27N5O4S2 MolecularWeight: 465.58948

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CCCC2=C(C(NS2)(NC(=O)N)SCC3=CC=C(C=C3)C(=O)O)C(=O)N

Isomeric SMILES

C1CCN(C1)CCCC2=C(C(NS2)(NC(=O)N)SCC3=CC=C(C=C3)C(=O)O)C(=O)N

InChI

InChI=1S/C20H27N5O4S2/c21-17(26)16-15(4-3-11-25-9-1-2-10-25)31-24-20(16,23-19(22)29)30-12-13-5-7-14(8-6-13)18(27)28/h5-8,24H,1-4,9-12H2,(H2,21,26)(H,27,28)(H3,22,23,29)