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

Systemtic Name: 4-[[4-aminocarbonyl-3-(aminocarbonylamino)-5-(3-oxidanylpropyl)-2H-1,2-thiazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-carbamoyl-5-(3-hydroxypropyl)-3-ureido-2H-isothiazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-carbamoyl-3-(carbamoylamino)-5-(3-hydroxypropyl)-2H-isothiazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-carbamoyl-3-(carbamoylamino)-5-(3-hydroxypropyl)-2H-1,2-thiazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-carbamoyl-5-(3-hydroxypropyl)-3-ureido-4-isothiazolin-3-yl]thio]methyl]benzoic acid Formula: C16H20N4O5S2 MolecularWeight: 412.4838

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2(C(=C(SN2)CCCO)C(=O)N)NC(=O)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CSC2(C(=C(SN2)CCCO)C(=O)N)NC(=O)N)C(=O)O

InChI

InChI=1S/C16H20N4O5S2/c17-13(22)12-11(2-1-7-21)27-20-16(12,19-15(18)25)26-8-9-3-5-10(6-4-9)14(23)24/h3-6,20-21H,1-2,7-8H2,(H2,17,22)(H,23,24)(H3,18,19,25)