(2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H11N2O6S- — CID 91931078

IUPAC(2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIInChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2+/t6-,7+,9-,11+/m1/s1
InChIKeyNZNHTQCXWOAKDT-SURRTWTPSA-M
MW299.28 g/mol
LogP-2.85
Rot. Bonds3

About (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 91931078) has the molecular formula C11H11N2O6S- and a molecular weight of 299.28 g/mol. Its IUPAC name is (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID91931078
Molecular FormulaC11H11N2O6S-
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name(2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIInChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2+/t6-,7+,9-,11+/m1/s1
InChIKeyNZNHTQCXWOAKDT-SURRTWTPSA-M
XLogP-2.85
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 91931078) is (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NZNHTQCXWOAKDT-SURRTWTPSA-M. The full InChI is InChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2+/t6-,7+,9-,11+/m1/s1.
What are the key properties of (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 299.28 g/mol, XLogP of -2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-3-[(E)-2-cyanoethenyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 91931078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).