(6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H18N4O6S — CID 88820416

About (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88820416) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88820416
• Molecular Formula: C21H18N4O6S
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.09
• IUPAC Name: (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=NOc4ccccc4)CS[C@@H]23)ccc1=O
• InChI: InChI=1S/C21H18N4O6S/c1-24-10-12(7-8-15(24)26)18(27)23-16-19(28)25-17(21(29)30)13(11-32-20(16)25)9-22-31-14-5-3-2-4-6-14/h2-10,16,20H,11H2,1H3,(H,23,27)(H,29,30)/t16-,20+/m1/s1
• InChIKey: WSGMOSBUVPRRKB-UZLBHIALSA-N
• XLogP: 0.80
• TPSA: 130.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88820416) is (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=NOc4ccccc4)CS[C@@H]23)ccc1=O.

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

The InChIKey is WSGMOSBUVPRRKB-UZLBHIALSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-24-10-12(7-8-15(24)26)18(27)23-16-19(28)25-17(21(29)30)13(11-32-20(16)25)9-22-31-14-5-3-2-4-6-14/h2-10,16,20H,11H2,1H3,(H,23,27)(H,29,30)/t16-,20+/m1/s1.

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

(6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(1-methyl-6-oxopyridine-3-carbonyl)amino]-8-oxo-3-(phenoxyiminomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88820416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).