(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H9N3O3S — CID 67901756

IUPAC(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCn1cc(/C=C2\C(=O)N3C(C(=O)O)=CS[C@@H]23)cn1
InChIInChI=1S/C11H9N3O3S/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)/b7-2+/t10-/m0/s1
InChIKeyHPRSMSACANRVIM-BPQDVTRRSA-N
MW263.28 g/mol
LogP0.64
Rot. Bonds2

About (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67901756) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67901756
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCn1cc(/C=C2\C(=O)N3C(C(=O)O)=CS[C@@H]23)cn1
InChIInChI=1S/C11H9N3O3S/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)/b7-2+/t10-/m0/s1
InChIKeyHPRSMSACANRVIM-BPQDVTRRSA-N
XLogP0.64
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67901756) is (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cn1cc(/C=C2\C(=O)N3C(C(=O)O)=CS[C@@H]23)cn1.
What is the InChIKey of (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is HPRSMSACANRVIM-BPQDVTRRSA-N. The full InChI is InChI=1S/C11H9N3O3S/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)/b7-2+/t10-/m0/s1.
What are the key properties of (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 263.28 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67901756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).