(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15N3O7S — CID 22789591

About (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22789591) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22789591
• Molecular Formula: C17H15N3O7S
• Molecular Weight: 405.39 g/mol
• Exact Mass: 405.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
• InChI: InChI=1S/C17H15N3O7S/c1-9(21)27-7-11-8-28-16-13(15(22)19(16)14(11)17(23)24)18-6-10-2-4-12(5-3-10)20(25)26/h2-6,13,16H,7-8H2,1H3,(H,23,24)/b18-6+/t13-,16-/m1/s1
• InChIKey: LTFIWDVIXVUDCL-MLEOBCGLSA-N
• XLogP: 1.20
• TPSA: 139.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.39
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22789591) is (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/c3ccc([N+](=O)[O-])cc3)[C@H]2SC1.

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

The InChIKey is LTFIWDVIXVUDCL-MLEOBCGLSA-N. The full InChI is InChI=1S/C17H15N3O7S/c1-9(21)27-7-11-8-28-16-13(15(22)19(16)14(11)17(23)24)18-6-10-2-4-12(5-3-10)20(25)26/h2-6,13,16H,7-8H2,1H3,(H,23,24)/b18-6+/t13-,16-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22789591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).