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

C19H17N6NaO5S3 — CID 139680310

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

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139680310) has the molecular formula C19H17N6NaO5S3 and a molecular weight of 528.57 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139680310
• Molecular Formula: C19H17N6NaO5S3
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.03
• IUPAC Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-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(CCSc4ccccn4)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C19H18N6O5S3.Na/c20-19-22-10(8-33-19)12(24-30)15(26)23-13-16(27)25-14(18(28)29)9(7-32-17(13)25)4-6-31-11-3-1-2-5-21-11;/h1-3,5,8,13,17,30H,4,6-7H2,(H2,20,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-12-;/t13-,17-;/m1./s1
• InChIKey: CDRKMYQCBHNNHR-GRHXURATSA-M
• XLogP: -3.11
• TPSA: 173.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139680310) is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-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(CCSc4ccccn4)CS[C@H]23)cs1.[Na+].

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

The InChIKey is CDRKMYQCBHNNHR-GRHXURATSA-M. The full InChI is InChI=1S/C19H18N6O5S3.Na/c20-19-22-10(8-33-19)12(24-30)15(26)23-13-16(27)25-14(18(28)29)9(7-32-17(13)25)4-6-31-11-3-1-2-5-21-11;/h1-3,5,8,13,17,30H,4,6-7H2,(H2,20,22)(H,23,26)(H,28,29);/q;+1/p-1/b24-12-;/t13-,17-;/m1./s1.

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

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 528.57 g/mol, XLogP of -3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2-pyridin-2-ylsulfanylethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139680310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).