(4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C23H22N6O9S2 — CID 86738683

About (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 86738683) has the molecular formula C23H22N6O9S2 and a molecular weight of 590.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 86738683
• Molecular Formula: C23H22N6O9S2
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.09
• IUPAC Name: (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=COC(C)=O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H22N6O9S2/c1-11(30)37-8-13-9-39-21-17(26-19(31)16(27-36-2)15-10-40-23(24)25-15)20(32)28(21)18(13)22(33)38-7-12-3-5-14(6-4-12)29(34)35/h3-6,8,10,17-18,21H,7,9H2,1-2H3,(H2,24,25)(H,26,31)/t17?,18?,21-/m1/s1
• InChIKey: JYENBGFCDOXSQF-WIXQSORDSA-N
• XLogP: 0.94
• TPSA: 205.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 86738683) is (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=COC(C)=O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is JYENBGFCDOXSQF-WIXQSORDSA-N. The full InChI is InChI=1S/C23H22N6O9S2/c1-11(30)37-8-13-9-39-21-17(26-19(31)16(27-36-2)15-10-40-23(24)25-15)20(32)28(21)18(13)22(33)38-7-12-3-5-14(6-4-12)29(34)35/h3-6,8,10,17-18,21H,7,9H2,1-2H3,(H2,24,25)(H,26,31)/t17?,18?,21-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

(4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 590.60 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-3-(acetyloxymethylidene)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 86738683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).