sodium;hydride;(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-carboxylic acid

C17H16N3NaO3S — CID 173093047

About sodium;hydride;(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-carboxylic acid

sodium;hydride;(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-carboxylic acid (PubChem CID 173093047) has the molecular formula C17H16N3NaO3S and a molecular weight of 365.39 g/mol. Its IUPAC name is sodium;hydride;(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-carboxylic acid.

Molecular Properties

• Compound Name: sodium;hydride;(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-carboxylic acid
• PubChem CID: 173093047
• Molecular Formula: C17H16N3NaO3S
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.08
• IUPAC Name: sodium;hydride;(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-carboxylic acid
• SMILES: O=C(O)C1=CCC2/C(=C\c3cn4c5c(sc4n3)CCCC5)C(=O)N12.[H-].[Na+]
• InChI: InChI=1S/C17H15N3O3S.Na.H/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;-1/b10-7+
• InChIKey: CBRSNSUJEOXTCA-WRQJSNHTSA-N
• XLogP: -0.64
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(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-carboxylic acid?

The IUPAC name of sodium;hydride;(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-carboxylic acid (CID 173093047) is sodium;hydride;(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-carboxylic acid.

What is the SMILES notation for sodium;hydride;(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-carboxylic acid?

The canonical SMILES for sodium;hydride;(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-carboxylic acid is O=C(O)C1=CCC2/C(=C\c3cn4c5c(sc4n3)CCCC5)C(=O)N12.[H-].[Na+].

What is the InChIKey of sodium;hydride;(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-carboxylic acid?

The InChIKey is CBRSNSUJEOXTCA-WRQJSNHTSA-N. The full InChI is InChI=1S/C17H15N3O3S.Na.H/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;-1/b10-7+;;.

What are the key properties of sodium;hydride;(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-carboxylic acid?

sodium;hydride;(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-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;(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-carboxylic acid is sourced from PubChem (CID 173093047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).