sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21N6NaO5S2 — CID 23699695

About sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23699695) has the molecular formula C24H21N6NaO5S2 and a molecular weight of 560.59 g/mol. Its IUPAC name is sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23699695
• Molecular Formula: C24H21N6NaO5S2
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.09
• IUPAC Name: sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](N=c3ccn(Cc4ccccc4)cc3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C24H22N6O5S2.Na/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14;/h2-10,17,22H,11-13H2,1H3,(H,27,32)(H,34,35);/q;+1/p-1/t17-,22+;/m0./s1
• InChIKey: HXSQWCAKUWKQMD-OTCZLQCGSA-M
• XLogP: -3.70
• TPSA: 145.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23699695) is sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1[nH]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](N=c3ccn(Cc4ccccc4)cc3)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HXSQWCAKUWKQMD-OTCZLQCGSA-M. The full InChI is InChI=1S/C24H22N6O5S2.Na/c1-28-24(26-19(31)20(32)27-28)37-13-15-12-36-22-17(21(33)30(22)18(15)23(34)35)25-16-7-9-29(10-8-16)11-14-5-3-2-4-6-14;/h2-10,17,22H,11-13H2,1H3,(H,27,32)(H,34,35);/q;+1/p-1/t17-,22+;/m0./s1.

What are the key properties of sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 560.59 g/mol, XLogP of -3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7S)-7-[(1-benzyl-4-pyridinylidene)amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23699695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).