(5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H10N3O5S2- — CID 91936194

About (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91936194) has the molecular formula C13H10N3O5S2- and a molecular weight of 352.37 g/mol. Its IUPAC name is (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 91936194
• Molecular Formula: C13H10N3O5S2-
• Molecular Weight: 352.37 g/mol
• Exact Mass: 352.01
• IUPAC Name: (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O)C4)C(=O)N12
• InChI: InChI=1S/C13H11N3O5S2/c17-11-9(12-16(11)10(5-22-12)13(18)19)4-7-3-8-6-23(20,21)2-1-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
• InChIKey: IBSSBUWAVGFIIX-TWLAMCEISA-M
• XLogP: -1.30
• TPSA: 112.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.37
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91936194) is (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O)C4)C(=O)N12.

What is the InChIKey of (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is IBSSBUWAVGFIIX-TWLAMCEISA-M. The full InChI is InChI=1S/C13H11N3O5S2/c17-11-9(12-16(11)10(5-22-12)13(18)19)4-7-3-8-6-23(20,21)2-1-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1.

What are the key properties of (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 352.37 g/mol, XLogP of -1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6Z)-6-[(5,5-dioxo-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91936194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).