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

C24H28ClF3N4O10S2 — CID 91138840

About 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91138840) has the molecular formula C24H28ClF3N4O10S2 and a molecular weight of 689.09 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91138840
• Molecular Formula: C24H28ClF3N4O10S2
• Molecular Weight: 689.09 g/mol
• Exact Mass: 688.09
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(OS(=O)(=O)C(F)(F)F)CCC12)c1nc(C(C)C)sc1Cl
• InChI: InChI=1S/C24H28ClF3N4O10S2/c1-10(2)19-30-14(17(25)43-19)15(31-39-6)18(33)29-13-11-7-8-12(42-44(37,38)24(26,27)28)16(32(11)20(13)34)21(35)40-9-41-22(36)23(3,4)5/h10-11,13H,7-9H2,1-6H3,(H,29,33)
• InChIKey: OFOQADSPODLFBS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 179.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.09
LogP ≤ 5	2.93
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91138840) is 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(OS(=O)(=O)C(F)(F)F)CCC12)c1nc(C(C)C)sc1Cl.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-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 OFOQADSPODLFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O10S2/c1-10(2)19-30-14(17(25)43-19)15(31-39-6)18(33)29-13-11-7-8-12(42-44(37,38)24(26,27)28)16(32(11)20(13)34)21(35)40-9-41-22(36)23(3,4)5/h10-11,13H,7-9H2,1-6H3,(H,29,33).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 7-[[2-(5-chloro-2-propan-2-yl-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-propan-2-yl-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 689.09 g/mol, XLogP of 2.93, 10 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-propan-2-yl-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 91138840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).