2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H25ClF3N4O10PS2 — CID 91390421

About 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91390421) has the molecular formula C23H25ClF3N4O10PS2 and a molecular weight of 705.03 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91390421
• Molecular Formula: C23H25ClF3N4O10PS2
• Molecular Weight: 705.03 g/mol
• Exact Mass: 704.04
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=PCc1nc(C(=NOC)C(=O)NC2C(=O)N3C(C(=O)OCOC(=O)C(C)(C)C)=C(OS(=O)(=O)C(F)(F)F)CCC23)c(Cl)s1
• InChI: InChI=1S/C23H25ClF3N4O10PS2/c1-22(2,3)21(35)40-9-39-20(34)16-11(41-44(36,37)23(25,26)27)7-6-10-13(19(33)31(10)16)29-18(32)15(30-38-4)14-17(24)43-12(28-14)8-42-5/h10,13H,5-9H2,1-4H3,(H,29,32)
• InChIKey: JUWICCZCBIFTAI-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 179.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.03
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91390421) is 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=PCc1nc(C(=NOC)C(=O)NC2C(=O)N3C(C(=O)OCOC(=O)C(C)(C)C)=C(OS(=O)(=O)C(F)(F)F)CCC23)c(Cl)s1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JUWICCZCBIFTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N4O10PS2/c1-22(2,3)21(35)40-9-39-20(34)16-11(41-44(36,37)23(25,26)27)7-6-10-13(19(33)31(10)16)29-18(32)15(30-38-4)14-17(24)43-12(28-14)8-42-5/h10,13H,5-9H2,1-4H3,(H,29,32).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 705.03 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 7-[[2-[5-chloro-2-(methylidenephosphanylmethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91390421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).