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

IUPACsodium;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
SMILESC=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC.[H-].[Na+]
InChIInChI=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
InChIKeyMZAMJRCHYZTMOR-IYBLIJRKSA-N
MW325.34 g/mol
LogP-1.88
Rot. Bonds4

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 Namesodium;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 CID173388992
Molecular FormulaC11H12NNaO5S2
Molecular Weight325.34 g/mol
Exact Mass325.01
IUPAC Namesodium;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
SMILESC=C(SC1S[C@@H]2CC(=O)N2C=C1C(=O)O)C(=O)OC.[H-].[Na+]
InChIInChI=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
InChIKeyMZAMJRCHYZTMOR-IYBLIJRKSA-N
XLogP-1.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).