(6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N5O8S — CID 51525216

About (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51525216) has the molecular formula C16H17N5O8S and a molecular weight of 439.41 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51525216
• Molecular Formula: C16H17N5O8S
• Molecular Weight: 439.41 g/mol
• Exact Mass: 439.08
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-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](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1
• InChI: InChI=1S/C16H17N5O8S/c1-6-10(21(27)28)12(19(3)18-6)13(23)17-9-14(24)20-11(16(25)26)8(4-29-7(2)22)5-30-15(9)20/h9,15H,4-5H2,1-3H3,(H,17,23)(H,25,26)/t9-,15+/m1/s1
• InChIKey: UICAQVQBCBAGDS-PSLIRLAXSA-N
• XLogP: -0.45
• TPSA: 173.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51525216) is (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-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](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1.

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

The InChIKey is UICAQVQBCBAGDS-PSLIRLAXSA-N. The full InChI is InChI=1S/C16H17N5O8S/c1-6-10(21(27)28)12(19(3)18-6)13(23)17-9-14(24)20-11(16(25)26)8(4-29-7(2)22)5-30-15(9)20/h9,15H,4-5H2,1-3H3,(H,17,23)(H,25,26)/t9-,15+/m1/s1.

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

(6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 439.41 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51525216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).