amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C7H8N2O4S — CID 70387737

IUPACamino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNOC(=O)C1=CCS(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C7H8N2O4S/c8-13-7(11)4-1-2-14(12)6-3-5(10)9(4)6/h1,6H,2-3,8H2/t6-,14?/m0/s1
InChIKeyDYAGRNFHMVBHTJ-TZKMECQKSA-N
MW216.22 g/mol
LogP-1.39
Rot. Bonds1

About amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70387737) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nameamino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70387737
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Nameamino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNOC(=O)C1=CCS(=O)[C@H]2CC(=O)N12
InChIInChI=1S/C7H8N2O4S/c8-13-7(11)4-1-2-14(12)6-3-5(10)9(4)6/h1,6H,2-3,8H2/t6-,14?/m0/s1
InChIKeyDYAGRNFHMVBHTJ-TZKMECQKSA-N
XLogP-1.39
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70387737) is amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NOC(=O)C1=CCS(=O)[C@H]2CC(=O)N12.
What is the InChIKey of amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DYAGRNFHMVBHTJ-TZKMECQKSA-N. The full InChI is InChI=1S/C7H8N2O4S/c8-13-7(11)4-1-2-14(12)6-3-5(10)9(4)6/h1,6H,2-3,8H2/t6-,14?/m0/s1.
What are the key properties of amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 216.22 g/mol, XLogP of -1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino (6S)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70387737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).