(6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N4O7S2 — CID 88684237

About (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88684237) has the molecular formula C16H18N4O7S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88684237
• Molecular Formula: C16H18N4O7S2
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.06
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON(C(=O)Cc1csc(N)n1)C1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12
• InChI: InChI=1S/C16H18N4O7S2/c1-7(21)27-4-8-5-28-14-12(13(23)19(14)11(8)15(24)25)20(26-2)10(22)3-9-6-29-16(17)18-9/h6,12,14H,3-5H2,1-2H3,(H2,17,18)(H,24,25)/t12?,14-/m1/s1
• InChIKey: AYBSAQPQLQDOIE-TYZXPVIJSA-N
• XLogP: -0.16
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88684237) is (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON(C(=O)Cc1csc(N)n1)C1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AYBSAQPQLQDOIE-TYZXPVIJSA-N. The full InChI is InChI=1S/C16H18N4O7S2/c1-7(21)27-4-8-5-28-14-12(13(23)19(14)11(8)15(24)25)20(26-2)10(22)3-9-6-29-16(17)18-9/h6,12,14H,3-5H2,1-2H3,(H2,17,18)(H,24,25)/t12?,14-/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 442.48 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88684237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).