sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H25N4NaO5S3 — CID 159893261

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 159893261) has the molecular formula C22H25N4NaO5S3 and a molecular weight of 544.66 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 159893261
• Molecular Formula: C22H25N4NaO5S3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.09
• IUPAC Name: sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(CNCOc5cccs5)cs4)C3)[C@H](C)[C@H]12.[Na+]
• InChI: InChI=1S/C22H26N4O5S3.Na/c1-11-17-16(12(2)27)20(28)26(17)18(21(29)30)19(11)34-14-7-25(8-14)22-24-13(9-33-22)6-23-10-31-15-4-3-5-32-15;/h3-5,9,11-12,14,16-17,23,27H,6-8,10H2,1-2H3,(H,29,30);/q;+1/p-1/t11-,12-,16-,17-;/m1./s1
• InChIKey: AUHAMFFNDLYEAN-GDUIAGANSA-M
• XLogP: -1.92
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 159893261) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(CNCOc5cccs5)cs4)C3)[C@H](C)[C@H]12.[Na+].

What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is AUHAMFFNDLYEAN-GDUIAGANSA-M. The full InChI is InChI=1S/C22H26N4O5S3.Na/c1-11-17-16(12(2)27)20(28)26(17)18(21(29)30)19(11)34-14-7-25(8-14)22-24-13(9-33-22)6-23-10-31-15-4-3-5-32-15;/h3-5,9,11-12,14,16-17,23,27H,6-8,10H2,1-2H3,(H,29,30);/q;+1/p-1/t11-,12-,16-,17-;/m1./s1.

What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 544.66 g/mol, XLogP of -1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-[(thiophen-2-yloxymethylamino)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 159893261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).