sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H15ClN3NaO7S — CID 159649670

About sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 159649670) has the molecular formula C16H15ClN3NaO7S and a molecular weight of 451.82 g/mol. Its IUPAC name is sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 159649670
• Molecular Formula: C16H15ClN3NaO7S
• Molecular Weight: 451.82 g/mol
• Exact Mass: 451.02
• IUPAC Name: sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3onc(C)c3Cl)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C16H16ClN3O7S.Na/c1-6-11(17)9(27-19-6)3-10(22)18-12-14(23)20-13(16(24)25)8(4-26-7(2)21)5-28-15(12)20;/h12,15H,3-5H2,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t12?,15-;/m1./s1
• InChIKey: MRJXTUPMRBZHEP-LTXLLRJYSA-M
• XLogP: -3.85
• TPSA: 141.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.82
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 159649670) is sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3onc(C)c3Cl)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MRJXTUPMRBZHEP-LTXLLRJYSA-M. The full InChI is InChI=1S/C16H16ClN3O7S.Na/c1-6-11(17)9(27-19-6)3-10(22)18-12-14(23)20-13(16(24)25)8(4-26-7(2)21)5-28-15(12)20;/h12,15H,3-5H2,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t12?,15-;/m1./s1.

What are the key properties of sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 451.82 g/mol, XLogP of -3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 159649670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).