sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H20N9NaO5S4 — CID 25071371

About sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 25071371) has the molecular formula C25H20N9NaO5S4 and a molecular weight of 677.75 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 25071371
• Molecular Formula: C25H20N9NaO5S4
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.04
• IUPAC Name: sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N\O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(Cn5cnc(-c6cccnc6)c5)cs4)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C25H21N9O5S4.Na/c26-24-30-16(10-41-24)17(32-39)20(35)31-18-21(36)34-19(23(37)38)13(7-40-22(18)34)8-42-25-29-14(9-43-25)5-33-6-15(28-11-33)12-2-1-3-27-4-12;/h1-4,6,9-11,18,22,39H,5,7-8H2,(H2,26,30)(H,31,35)(H,37,38);/q;+1/p-1/b32-17+;/t18-,22-;/m1./s1
• InChIKey: QZRHFPSDJRMENM-FPQZTKACSA-M
• XLogP: -2.13
• TPSA: 204.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 25071371) is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N\O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc(Cn5cnc(-c6cccnc6)c5)cs4)CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QZRHFPSDJRMENM-FPQZTKACSA-M. The full InChI is InChI=1S/C25H21N9O5S4.Na/c26-24-30-16(10-41-24)17(32-39)20(35)31-18-21(36)34-19(23(37)38)13(7-40-22(18)34)8-42-25-29-14(9-43-25)5-33-6-15(28-11-33)12-2-1-3-27-4-12;/h1-4,6,9-11,18,22,39H,5,7-8H2,(H2,26,30)(H,31,35)(H,37,38);/q;+1/p-1/b32-17+;/t18-,22-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 677.75 g/mol, XLogP of -2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).