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

C17H20N3NaO5S2 — CID 23708957

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

sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23708957) has the molecular formula C17H20N3NaO5S2 and a molecular weight of 433.49 g/mol. Its IUPAC name is sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23708957
• Molecular Formula: C17H20N3NaO5S2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.07
• IUPAC Name: sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-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(CO)cs4)C3)[C@H](C)C12.[Na+]
• InChI: InChI=1S/C17H21N3O5S2.Na/c1-7-12-11(8(2)22)15(23)20(12)13(16(24)25)14(7)27-10-3-19(4-10)17-18-9(5-21)6-26-17;/h6-8,10-12,21-22H,3-5H2,1-2H3,(H,24,25);/q;+1/p-1/t7-,8?,11?,12?;/m1./s1
• InChIKey: AURSEYDEVNCFBP-BAFBPQRASA-M
• XLogP: -3.62
• TPSA: 117.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23708957) is sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-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(CO)cs4)C3)[C@H](C)C12.[Na+].

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

The InChIKey is AURSEYDEVNCFBP-BAFBPQRASA-M. The full InChI is InChI=1S/C17H21N3O5S2.Na/c1-7-12-11(8(2)22)15(23)20(12)13(16(24)25)14(7)27-10-3-19(4-10)17-18-9(5-21)6-26-17;/h6-8,10-12,21-22H,3-5H2,1-2H3,(H,24,25);/q;+1/p-1/t7-,8?,11?,12?;/m1./s1.

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

sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 433.49 g/mol, XLogP of -3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R)-6-(1-hydroxyethyl)-3-[1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23708957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).