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

C17H17N8NaO7S3 — CID 164662400

About sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 164662400) has the molecular formula C17H17N8NaO7S3 and a molecular weight of 564.56 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 164662400
• Molecular Formula: C17H17N8NaO7S3
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.03
• IUPAC Name: sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN1NC(=O)C(=O)NC1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C17H18N8O7S3.Na/c1-24-17(21-11(27)12(28)22-24)35-3-5-2-33-14-8(13(29)25(14)9(5)15(30)31)20-10(26)7(23-32)6-4-34-16(18)19-6;/h4,8,14,17,32H,2-3H2,1H3,(H2,18,19)(H,20,26)(H,21,27)(H,22,28)(H,30,31);/q;+1/p-1/b23-7+;/t8-,14-,17?;/m1./s1
• InChIKey: PXTNZGCOJAYYPT-ZPBHFFETSA-M
• XLogP: -6.58
• TPSA: 222.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	-6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 164662400) is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN1NC(=O)C(=O)NC1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1.[Na+].

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

The InChIKey is PXTNZGCOJAYYPT-ZPBHFFETSA-M. The full InChI is InChI=1S/C17H18N8O7S3.Na/c1-24-17(21-11(27)12(28)22-24)35-3-5-2-33-14-8(13(29)25(14)9(5)15(30)31)20-10(26)7(23-32)6-4-34-16(18)19-6;/h4,8,14,17,32H,2-3H2,1H3,(H2,18,19)(H,20,26)(H,21,27)(H,22,28)(H,30,31);/q;+1/p-1/b23-7+;/t8-,14-,17?;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 564.56 g/mol, XLogP of -6.58, 7 rotatable bonds, 5 hydrogen bond donors, and 14 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]-3-[(2-methyl-5,6-dioxo-1,2,4-triazinan-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 164662400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).