sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H8N3NaO3S — CID 23713498

IUPACsodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCn1cc(/C=C2/C(=O)N3C(C(=O)[O-])=CS[C@H]23)cn1.[Na+]
InChIInChI=1S/C11H9N3O3S.Na/c1-13-4-6(3-12-13)2-7-9(15)14-8(11(16)17)5-18-10(7)14;/h2-5,10H,1H3,(H,16,17);/q;+1/p-1/b7-2-;/t10-;/m1./s1
InChIKeyKTIUOCWZVXRSTF-NKXSAXQTSA-M
MW285.26 g/mol
LogP-3.69
Rot. Bonds2

About sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23713498) has the molecular formula C11H8N3NaO3S and a molecular weight of 285.26 g/mol. Its IUPAC name is sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23713498
Molecular FormulaC11H8N3NaO3S
Molecular Weight285.26 g/mol
Exact Mass285.02
IUPAC Namesodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCn1cc(/C=C2/C(=O)N3C(C(=O)[O-])=CS[C@H]23)cn1.[Na+]
InChIInChI=1S/C11H9N3O3S.Na/c1-13-4-6(3-12-13)2-7-9(15)14-8(11(16)17)5-18-10(7)14;/h2-5,10H,1H3,(H,16,17);/q;+1/p-1/b7-2-;/t10-;/m1./s1
InChIKeyKTIUOCWZVXRSTF-NKXSAXQTSA-M
XLogP-3.69
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-3.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23713498) is sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cn1cc(/C=C2/C(=O)N3C(C(=O)[O-])=CS[C@H]23)cn1.[Na+].
What is the InChIKey of sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KTIUOCWZVXRSTF-NKXSAXQTSA-M. The full InChI is InChI=1S/C11H9N3O3S.Na/c1-13-4-6(3-12-13)2-7-9(15)14-8(11(16)17)5-18-10(7)14;/h2-5,10H,1H3,(H,16,17);/q;+1/p-1/b7-2-;/t10-;/m1./s1.
What are the key properties of sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 285.26 g/mol, XLogP of -3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23713498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).