sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H14N3NaO6S2 — CID 23698598

About sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23698598) has the molecular formula C15H14N3NaO6S2 and a molecular weight of 419.42 g/mol. Its IUPAC name is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23698598
• Molecular Formula: C15H14N3NaO6S2
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.02
• IUPAC Name: sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(S(C)(=O)=O)c4s3)C[C@H]12.[Na+]
• InChI: InChI=1S/C15H15N3O6S2.Na/c1-6(19)10-8-3-7(11(15(21)22)18(8)13(10)20)9-4-17-5-16-12(14(17)25-9)26(2,23)24;/h4-6,8,10,19H,3H2,1-2H3,(H,21,22);/q;+1/p-1/t6-,8-,10-;/m1./s1
• InChIKey: PEHPCAUJZOMLAN-SAWWEPRLSA-M
• XLogP: -4.12
• TPSA: 132.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23698598) is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(S(C)(=O)=O)c4s3)C[C@H]12.[Na+].

What is the InChIKey of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is PEHPCAUJZOMLAN-SAWWEPRLSA-M. The full InChI is InChI=1S/C15H15N3O6S2.Na/c1-6(19)10-8-3-7(11(15(21)22)18(8)13(10)20)9-4-17-5-16-12(14(17)25-9)26(2,23)24;/h4-6,8,10,19H,3H2,1-2H3,(H,21,22);/q;+1/p-1/t6-,8-,10-;/m1./s1.

What are the key properties of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 419.42 g/mol, XLogP of -4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23698598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).