(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H16N2O6S2 — CID 70928268

IUPAC(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCS(=O)/C(=C1\C(=O)N2C1S(=O)(=O)C(C)(C)[C@@H]2C(=O)O)c1ccccn1
InChIInChI=1S/C15H16N2O6S2/c1-15(2)11(14(19)20)17-12(18)9(13(17)25(15,22)23)10(24(3)21)8-6-4-5-7-16-8/h4-7,11,13H,1-3H3,(H,19,20)/b10-9+/t11-,13?,24?/m0/s1
InChIKeyUXKKYKDZOCIXTR-YLZMTZHLSA-N
MW384.44 g/mol
LogP-0.00
Rot. Bonds3

About (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70928268) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70928268
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCS(=O)/C(=C1\C(=O)N2C1S(=O)(=O)C(C)(C)[C@@H]2C(=O)O)c1ccccn1
InChIInChI=1S/C15H16N2O6S2/c1-15(2)11(14(19)20)17-12(18)9(13(17)25(15,22)23)10(24(3)21)8-6-4-5-7-16-8/h4-7,11,13H,1-3H3,(H,19,20)/b10-9+/t11-,13?,24?/m0/s1
InChIKeyUXKKYKDZOCIXTR-YLZMTZHLSA-N
XLogP-0.00
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 5-0.00
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 (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70928268) is (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CS(=O)/C(=C1\C(=O)N2C1S(=O)(=O)C(C)(C)[C@@H]2C(=O)O)c1ccccn1.
What is the InChIKey of (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UXKKYKDZOCIXTR-YLZMTZHLSA-N. The full InChI is InChI=1S/C15H16N2O6S2/c1-15(2)11(14(19)20)17-12(18)9(13(17)25(15,22)23)10(24(3)21)8-6-4-5-7-16-8/h4-7,11,13H,1-3H3,(H,19,20)/b10-9+/t11-,13?,24?/m0/s1.
What are the key properties of (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E)-3,3-dimethyl-6-[methylsulfinyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70928268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).