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

C17H20N4O8S2 — CID 88683629

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

(6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88683629) has the molecular formula C17H20N4O8S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88683629
• Molecular Formula: C17H20N4O8S2
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.07
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CON(C(=O)Cc1csc(NC=O)n1)C1C(=O)N2CC(COC(C)=O)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C17H20N4O8S2/c1-9(23)29-6-17(15(26)27)5-20-13(25)12(14(20)31-7-17)21(28-2)11(24)3-10-4-30-16(19-10)18-8-22/h4,8,12,14H,3,5-7H2,1-2H3,(H,26,27)(H,18,19,22)/t12?,14-,17?/m1/s1
• InChIKey: CPQSSUREOYTYOX-KDJCLPLCSA-N
• XLogP: -0.44
• TPSA: 155.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88683629) is (6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CON(C(=O)Cc1csc(NC=O)n1)C1C(=O)N2CC(COC(C)=O)(C(=O)O)CS[C@H]12.

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

The InChIKey is CPQSSUREOYTYOX-KDJCLPLCSA-N. The full InChI is InChI=1S/C17H20N4O8S2/c1-9(23)29-6-17(15(26)27)5-20-13(25)12(14(20)31-7-17)21(28-2)11(24)3-10-4-30-16(19-10)18-8-22/h4,8,12,14H,3,5-7H2,1-2H3,(H,26,27)(H,18,19,22)/t12?,14-,17?/m1/s1.

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

(6R)-3-(acetyloxymethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of -0.44, 9 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-formamido-1,3-thiazol-4-yl)acetyl]-methoxyamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88683629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).