Cas no 58684-54-1 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI))

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI) structure
58684-54-1 structure
Product Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI)
CAS No:58684-54-1
MF:C14H15ClN2O7S
MW:390.796101808548
CID:381787
PubChem ID:93879
Update Time:2025-04-19

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI)
    • (6R-trans)-3-(acetoxymethyl)-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    • (6R-trans)-3-(Acetoxymethyl)-7-((4-chloro-1,3-dioxobutyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
    • 3-[(acetyloxy)methyl]-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    • 3-[(Acetyloxy)methyl]-7-[(4-chloro-1-hydroxy-3-oxobutylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    • EINECS 261-390-8
    • 58684-54-1
    • DTXSID00974217
    • Inchi： 1S/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h10,13H,2-5H2,1H3,(H,16,20)(H,22,23)
    • InChI Key： IKRWLWZYTNQCOD-UHFFFAOYSA-N
    • SMILES： ClCC(CC(NC1C(N2C(C(=O)O)=C(COC(C)=O)CSC21)=O)=O)=O

Computed Properties

  • Exact Mass: 390.02895
  • Monoisotopic Mass: 390.0288497g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 8
  • Complexity: 678
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.5
  • Topological Polar Surface Area: 155?2

Experimental Properties

  • PSA: 130.08

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI) Related Literature

58684-54-1 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(4-chloro-1,3-dioxobutyl)amino]-8-oxo-,(6R-trans)- (9CI)) Related Products

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