sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C18H19N8NaO7S2 — CID 173374935

About sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173374935) has the molecular formula C18H19N8NaO7S2 and a molecular weight of 546.52 g/mol. Its IUPAC name is sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173374935
• Molecular Formula: C18H19N8NaO7S2
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.07
• IUPAC Name: sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3cn[nH]n3)c3csc(N)n3)[C@H]2SC1.[H-].[Na+]
• InChI: InChI=1S/C18H18N8O7S2.Na.H/c1-7(27)32-3-8-5-34-16-12(15(29)26(16)13(8)17(30)31)22-14(28)11(10-6-35-18(19)21-10)24-33-4-9-2-20-25-23-9;;/h2,6,12,16H,3-5H2,1H3,(H2,19,21)(H,22,28)(H,30,31)(H,20,23,25);;/q;+1;-1/b24-11-;;/t12-,16-;;/m1../s1
• InChIKey: QMLUJMAGGKTEDP-BTNWNFLFSA-N
• XLogP: -3.82
• TPSA: 215.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173374935) is sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The canonical SMILES for sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3cn[nH]n3)c3csc(N)n3)[C@H]2SC1.[H-].[Na+].

What is the InChIKey of sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is QMLUJMAGGKTEDP-BTNWNFLFSA-N. The full InChI is InChI=1S/C18H18N8O7S2.Na.H/c1-7(27)32-3-8-5-34-16-12(15(29)26(16)13(8)17(30)31)22-14(28)11(10-6-35-18(19)21-10)24-33-4-9-2-20-25-23-9;;/h2,6,12,16H,3-5H2,1H3,(H2,19,21)(H,22,28)(H,30,31)(H,20,23,25);;/q;+1;-1/b24-11-;;/t12-,16-;;/m1../s1.

What are the key properties of sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 546.52 g/mol, XLogP of -3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2H-triazol-4-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173374935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).