(5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H13N3O3S — CID 57062142

IUPAC(5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1=C(C(=O)O)N2C(=O)C(=Cc3cnn(C)c3)[C@@H]2S1
InChIInChI=1S/C13H13N3O3S/c1-3-9-10(13(18)19)16-11(17)8(12(16)20-9)4-7-5-14-15(2)6-7/h4-6,12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeySVMXLGPIQVAENT-LBPRGKRZSA-N
MW291.33 g/mol
LogP1.42
Rot. Bonds3

About (5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57062142) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (5S)-3-ethyl-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)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57062142
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1=C(C(=O)O)N2C(=O)C(=Cc3cnn(C)c3)[C@@H]2S1
InChIInChI=1S/C13H13N3O3S/c1-3-9-10(13(18)19)16-11(17)8(12(16)20-9)4-7-5-14-15(2)6-7/h4-6,12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeySVMXLGPIQVAENT-LBPRGKRZSA-N
XLogP1.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.42
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)-3-ethyl-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)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57062142) is (5S)-3-ethyl-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)-3-ethyl-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)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC1=C(C(=O)O)N2C(=O)C(=Cc3cnn(C)c3)[C@@H]2S1.
What is the InChIKey of (5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SVMXLGPIQVAENT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-3-9-10(13(18)19)16-11(17)8(12(16)20-9)4-7-5-14-15(2)6-7/h4-6,12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (5S)-3-ethyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-3-ethyl-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 291.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-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 57062142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).