1.0 2016-06-03 11:03:22 UTC 2026-05-14 19:33:47 UTC (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid SmallMolecule (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the beta lactams, a subclass of lactams within the organic compounds. With an average molecular weight of 584.66 g/mol, (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is a heavy molecule. It has the chemical formula C20H20N6O7S4 and is classified as an organoheterocyclic compound. The compound is found in or released from two recorded sources: drinking water and water supply (drinking water), as well as healthcare, pharmaceuticals, and veterinary products (antibiotics). Recorded exposure routes include oral and inhalation. This molecule interacts with seven recorded protein targets, acting as an inhibitor of Penicillin-binding protein 1A (mrcA), Penicillin-binding protein 1B (mrcB), D-alanyl-D-alanine carboxypeptidase DacC (dacC), and Peptidoglycan D,D-transpeptidase MrdA (mrdA), in addition to three other proteins. C20H20N6O7S4 584.66 584.027631704 (6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2E)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2E)-1-hydroxy-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 69739-16-8 [H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N\OC)\C1=CSC(=N)N1)C(O)=O InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1 XDZKBRJLTGRPSS-ZSKFQXOHSA-N Organic compounds Organoheterocyclic compounds Lactams Beta lactams Cephalosporins 1,3-thiazines 2,4,5-trisubstituted thiazoles 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Alkylarylthioethers Amino acids Azacyclic compounds Azetidines Carbonyl compounds Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Primary amines Secondary carboxylic acid amides Sulfenyl compounds Tertiary carboxylic acid amides Thiohemiaminal derivatives 1,3-thiazol-2-amine 2,4,5-trisubstituted 1,3-thiazole 2,4-disubstituted 1,3-thiazole Alkylarylthioether Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Aryl thioether Azacycle Azetidine Azole Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Cephalosporin Dialkylthioether Dicarboxylic acid or derivatives Hemithioaminal Heteroaromatic compound Hydrocarbon derivative Meta-thiazine N-acyl-alpha amino acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary amine Secondary carboxylic acid amide Sulfenyl compound Tertiary carboxylic acid amide Thiazole Thioether Aromatic heteropolycyclic compounds Detected and Not Quantified logp 0.24 logp 1.25 ALOGPS logs -3.80 ALOGPS solubility 9.31e-02 g/l ALOGPS logp 1.93 ChemAxon pka_strongest_acidic 3.12 ChemAxon pka_strongest_basic 1.32 ChemAxon iupac (6R,7R)-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2E)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid ChemAxon average_mass 584.66 ChemAxon mono_mass 584.027631704 ChemAxon smiles [H][C@]12SCC(CSC3=NC(C)=C(CC(O)=O)S3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N\OC)\C1=CSC(=N)N1)C(O)=O ChemAxon formula C20H20N6O7S4 ChemAxon inchi InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1 ChemAxon inchikey XDZKBRJLTGRPSS-ZSKFQXOHSA-N ChemAxon polar_surface_area 197.86 ChemAxon refractivity 150.24 ChemAxon polarizability 57.19 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3baf309b10> DB13470 6321412 4882024 BE0000588 BE0000488 BE0003685 BE0003579 BE0002393 BE0002063 BE0000744