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

C18H18N3NaO5S — CID 23698593

About sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[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-(2-methylpropanoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23698593) has the molecular formula C18H18N3NaO5S and a molecular weight of 411.42 g/mol. Its IUPAC name is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[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-(2-methylpropanoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23698593
• Molecular Formula: C18H18N3NaO5S
• Molecular Weight: 411.42 g/mol
• Exact Mass: 411.09
• IUPAC Name: sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(C)C(=O)c1ncn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12.[Na+]
• InChI: InChI=1S/C18H19N3O5S.Na/c1-7(2)15(23)13-17-20(6-19-13)5-11(27-17)9-4-10-12(8(3)22)16(24)21(10)14(9)18(25)26;/h5-8,10,12,22H,4H2,1-3H3,(H,25,26);/q;+1/p-1/t8-,10-,12-;/m1./s1
• InChIKey: PMMRDPQEFXNWJV-WRXFVQHLSA-M
• XLogP: -2.69
• TPSA: 115.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.42
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[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-(2-methylpropanoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23698593) is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[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-(2-methylpropanoyl)imidazo[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-(2-methylpropanoyl)imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)C(=O)c1ncn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)sc12.[Na+].

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

The InChIKey is PMMRDPQEFXNWJV-WRXFVQHLSA-M. The full InChI is InChI=1S/C18H19N3O5S.Na/c1-7(2)15(23)13-17-20(6-19-13)5-11(27-17)9-4-10-12(8(3)22)16(24)21(10)14(9)18(25)26;/h5-8,10,12,22H,4H2,1-3H3,(H,25,26);/q;+1/p-1/t8-,10-,12-;/m1./s1.

What are the key properties of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[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-(2-methylpropanoyl)imidazo[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 411.42 g/mol, XLogP of -2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(2-methylpropanoyl)imidazo[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 23698593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).