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

C13H13N3O3S2 — CID 57005271

IUPAC(5S)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCSC1=C(C(=O)O)N2C(=O)C(=Cc3cnn(C)c3)[C@@H]2S1
InChIInChI=1S/C13H13N3O3S2/c1-3-20-13-9(12(18)19)16-10(17)8(11(16)21-13)4-7-5-14-15(2)6-7/h4-6,11H,3H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyBFWJUQQSESKLQR-NSHDSACASA-N
MW323.40 g/mol
LogP1.73
Rot. Bonds4

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

(5S)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57005271) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (5S)-3-ethylsulfanyl-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-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57005271
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name(5S)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCSC1=C(C(=O)O)N2C(=O)C(=Cc3cnn(C)c3)[C@@H]2S1
InChIInChI=1S/C13H13N3O3S2/c1-3-20-13-9(12(18)19)16-10(17)8(11(16)21-13)4-7-5-14-15(2)6-7/h4-6,11H,3H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyBFWJUQQSESKLQR-NSHDSACASA-N
XLogP1.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
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 (5S)-3-ethylsulfanyl-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-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57005271) is (5S)-3-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCSC1=C(C(=O)O)N2C(=O)C(=Cc3cnn(C)c3)[C@@H]2S1.
What is the InChIKey of (5S)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BFWJUQQSESKLQR-NSHDSACASA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-3-20-13-9(12(18)19)16-10(17)8(11(16)21-13)4-7-5-14-15(2)6-7/h4-6,11H,3H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (5S)-3-ethylsulfanyl-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-3-ethylsulfanyl-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 323.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethylsulfanyl-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 57005271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).