(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H11N2O5S2- — CID 91932012

IUPAC(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCSC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C14H12N2O5S2/c1-22-10-7-23(20,21)13-9(6-8-4-2-3-5-15-8)12(17)16(13)11(10)14(18)19/h2-6,13H,7H2,1H3,(H,18,19)/p-1/b9-6-/t13-/m1/s1
InChIKeyPGPQGIKPVGEHJR-OYVUYXNMSA-M
MW351.39 g/mol
LogP-0.61
Rot. Bonds3

About (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91932012) has the molecular formula C14H11N2O5S2- and a molecular weight of 351.39 g/mol. Its IUPAC name is (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID91932012
Molecular FormulaC14H11N2O5S2-
Molecular Weight351.39 g/mol
Exact Mass351.01
IUPAC Name(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCSC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C14H12N2O5S2/c1-22-10-7-23(20,21)13-9(6-8-4-2-3-5-15-8)12(17)16(13)11(10)14(18)19/h2-6,13H,7H2,1H3,(H,18,19)/p-1/b9-6-/t13-/m1/s1
InChIKeyPGPQGIKPVGEHJR-OYVUYXNMSA-M
XLogP-0.61
TPSA107.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91932012) is (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.
What is the InChIKey of (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PGPQGIKPVGEHJR-OYVUYXNMSA-M. The full InChI is InChI=1S/C14H12N2O5S2/c1-22-10-7-23(20,21)13-9(6-8-4-2-3-5-15-8)12(17)16(13)11(10)14(18)19/h2-6,13H,7H2,1H3,(H,18,19)/p-1/b9-6-/t13-/m1/s1.
What are the key properties of (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 351.39 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91932012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).