sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H11N2NaO4S — CID 23670496

IUPACsodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)CC2C1.[Na+]
InChIInChI=1S/C11H12N2O4S.Na/c1-6(14)12-2-3-18-8-4-7-5-9(15)13(7)10(8)11(16)17;/h2-3,7H,4-5H2,1H3,(H,12,14)(H,16,17);/q;+1/p-1/b3-2+;
InChIKeySTSHRGLFPYQVOR-SQQVDAMQSA-M
MW290.28 g/mol
LogP-3.70
Rot. Bonds4

About sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23670496) has the molecular formula C11H11N2NaO4S and a molecular weight of 290.28 g/mol. Its IUPAC name is sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23670496
Molecular FormulaC11H11N2NaO4S
Molecular Weight290.28 g/mol
Exact Mass290.03
IUPAC Namesodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)CC2C1.[Na+]
InChIInChI=1S/C11H12N2O4S.Na/c1-6(14)12-2-3-18-8-4-7-5-9(15)13(7)10(8)11(16)17;/h2-3,7H,4-5H2,1H3,(H,12,14)(H,16,17);/q;+1/p-1/b3-2+;
InChIKeySTSHRGLFPYQVOR-SQQVDAMQSA-M
XLogP-3.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-3.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23670496) is sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)CC2C1.[Na+].
What is the InChIKey of sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is STSHRGLFPYQVOR-SQQVDAMQSA-M. The full InChI is InChI=1S/C11H12N2O4S.Na/c1-6(14)12-2-3-18-8-4-7-5-9(15)13(7)10(8)11(16)17;/h2-3,7H,4-5H2,1H3,(H,12,14)(H,16,17);/q;+1/p-1/b3-2+;.
What are the key properties of sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 290.28 g/mol, XLogP of -3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23670496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).