sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H19N4NaO5S2 — CID 23676540

About sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23676540) has the molecular formula C17H19N4NaO5S2 and a molecular weight of 446.49 g/mol. Its IUPAC name is sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23676540
• Molecular Formula: C17H19N4NaO5S2
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.07
• IUPAC Name: sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(N)=O)cs4)C3)[C@H](C)C12.[Na+]
• InChI: InChI=1S/C17H20N4O5S2.Na/c1-6-11-10(7(2)22)15(24)21(11)12(16(25)26)13(6)28-8-3-20(4-8)17-19-9(5-27-17)14(18)23;/h5-8,10-11,22H,3-4H2,1-2H3,(H2,18,23)(H,25,26);/q;+1/p-1/t6-,7?,10?,11?;/m1./s1
• InChIKey: GLPRLWPPYDZYDO-JNDSGEHFSA-M
• XLogP: -4.01
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23676540) is sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(N)=O)cs4)C3)[C@H](C)C12.[Na+].

What is the InChIKey of sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is GLPRLWPPYDZYDO-JNDSGEHFSA-M. The full InChI is InChI=1S/C17H20N4O5S2.Na/c1-6-11-10(7(2)22)15(24)21(11)12(16(25)26)13(6)28-8-3-20(4-8)17-19-9(5-27-17)14(18)23;/h5-8,10-11,22H,3-4H2,1-2H3,(H2,18,23)(H,25,26);/q;+1/p-1/t6-,7?,10?,11?;/m1./s1.

What are the key properties of sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 446.49 g/mol, XLogP of -4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23676540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).