(6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H13N2O5S- — CID 91931347

About (6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91931347) has the molecular formula C15H13N2O5S- and a molecular weight of 333.35 g/mol. Its IUPAC name is (6R,7Z)-3,4-dimethyl-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)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91931347
• Molecular Formula: C15H13N2O5S-
• Molecular Weight: 333.35 g/mol
• Exact Mass: 333.06
• IUPAC Name: (6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1C
• InChI: InChI=1S/C15H14N2O5S/c1-8-9(2)23(21,22)14-11(7-10-5-3-4-6-16-10)13(18)17(14)12(8)15(19)20/h3-7,9,14H,1-2H3,(H,19,20)/p-1/b11-7-/t9?,14-/m1/s1
• InChIKey: GMTDEGHLQBWALG-WNRROLJZSA-M
• XLogP: -0.53
• TPSA: 107.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.35
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7Z)-3,4-dimethyl-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)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91931347) is (6R,7Z)-3,4-dimethyl-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)-3,4-dimethyl-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)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1C.

What is the InChIKey of (6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GMTDEGHLQBWALG-WNRROLJZSA-M. The full InChI is InChI=1S/C15H14N2O5S/c1-8-9(2)23(21,22)14-11(7-10-5-3-4-6-16-10)13(18)17(14)12(8)15(19)20/h3-7,9,14H,1-2H3,(H,19,20)/p-1/b11-7-/t9?,14-/m1/s1.

What are the key properties of (6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7Z)-3,4-dimethyl-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 333.35 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7Z)-3,4-dimethyl-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 91931347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).