sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C11H12NNaO5S2 — CID 173388992

About sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173388992) has the molecular formula C11H12NNaO5S2 and a molecular weight of 325.34 g/mol. Its IUPAC name is sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173388992
• Molecular Formula: C11H12NNaO5S2
• Molecular Weight: 325.34 g/mol
• Exact Mass: 325.01
• IUPAC Name: sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: C=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC.[H-].[Na+]
• InChI: InChI=1S/C11H11NO5S2.Na.H/c1-5(10(16)17-2)18-11-6(9(14)15)4-12-7(13)3-8(12)19-11;;/h4,8,11H,1,3H2,2H3,(H,14,15);;/q;+1;-1/t8-,11?;;/m1../s1
• InChIKey: MZAMJRCHYZTMOR-IYBLIJRKSA-N
• XLogP: -1.88
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.34
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The IUPAC name of sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173388992) is sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

What is the SMILES notation for sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The canonical SMILES for sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is C=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC.[H-].[Na+].

What is the InChIKey of sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The InChIKey is MZAMJRCHYZTMOR-IYBLIJRKSA-N. The full InChI is InChI=1S/C11H11NO5S2.Na.H/c1-5(10(16)17-2)18-11-6(9(14)15)4-12-7(13)3-8(12)19-11;;/h4,8,11H,1,3H2,2H3,(H,14,15);;/q;+1;-1/t8-,11?;;/m1../s1.

What are the key properties of sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 325.34 g/mol, XLogP of -1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;(6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173388992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).