sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H14N3NaO3S — CID 59229746

About sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59229746) has the molecular formula C17H14N3NaO3S and a molecular weight of 363.37 g/mol. Its IUPAC name is sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59229746
• Molecular Formula: C17H14N3NaO3S
• Molecular Weight: 363.37 g/mol
• Exact Mass: 363.07
• IUPAC Name: sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: O=C([O-])C1=CCC2/C(=C\c3cn4c5c(sc4n3)CCCC5)C(=O)N12.[Na+]
• InChI: InChI=1S/C17H15N3O3S.Na/c21-15-10(11-5-6-13(16(22)23)20(11)15)7-9-8-19-12-3-1-2-4-14(12)24-17(19)18-9;/h6-8,11H,1-5H2,(H,22,23);/q;+1/p-1/b10-7+
• InChIKey: MOFGQBKTRVGXHA-HCUGZAAXSA-M
• XLogP: -2.09
• TPSA: 77.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.37
LogP ≤ 5	-2.09
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 sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59229746) is sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C([O-])C1=CCC2/C(=C\c3cn4c5c(sc4n3)CCCC5)C(=O)N12.[Na+].

What is the InChIKey of sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is MOFGQBKTRVGXHA-HCUGZAAXSA-M. The full InChI is InChI=1S/C17H15N3O3S.Na/c21-15-10(11-5-6-13(16(22)23)20(11)15)7-9-8-19-12-3-1-2-4-14(12)24-17(19)18-9;/h6-8,11H,1-5H2,(H,22,23);/q;+1/p-1/b10-7+;.

What are the key properties of sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 363.37 g/mol, XLogP of -2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59229746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).