[(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H25N5O8S2 — CID 54025066

About [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54025066) has the molecular formula C21H25N5O8S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54025066
• Molecular Formula: C21H25N5O8S2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.11
• IUPAC Name: [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(C3CCCO3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C21H25N5O8S2/c1-9(27)33-10(2)34-20(30)16-11(13-5-4-6-32-13)7-35-19-15(18(29)26(16)19)24-17(28)14(25-31-3)12-8-36-21(22)23-12/h8,10,13,15,19H,4-7H2,1-3H3,(H2,22,23)(H,24,28)/t10-,13?,15+,19+/m0/s1
• InChIKey: LBPUIYRRWJFLTR-XWTORUIISA-N
• XLogP: 0.36
• TPSA: 171.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54025066) is [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O[C@@H](C)OC(C)=O)=C(C3CCCO3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LBPUIYRRWJFLTR-XWTORUIISA-N. The full InChI is InChI=1S/C21H25N5O8S2/c1-9(27)33-10(2)34-20(30)16-11(13-5-4-6-32-13)7-35-19-15(18(29)26(16)19)24-17(28)14(25-31-3)12-8-36-21(22)23-12/h8,10,13,15,19H,4-7H2,1-3H3,(H2,22,23)(H,24,28)/t10-,13?,15+,19+/m0/s1.

What are the key properties of [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-acetyloxyethyl] (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54025066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).