sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H16N5NaO6S2 — CID 88502805

About sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88502805) has the molecular formula C16H16N5NaO6S2 and a molecular weight of 461.46 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88502805
• Molecular Formula: C16H16N5NaO6S2
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.04
• IUPAC Name: sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N\OC2CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CO)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C16H17N5O6S2.Na/c17-16-18-8(5-29-16)9(20-27-7-1-2-7)12(23)19-10-13(24)21-11(15(25)26)6(3-22)4-28-14(10)21;/h5,7,10,14,22H,1-4H2,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9+;/t10-,14-;/m1./s1
• InChIKey: DDCFTOMWKGSVDM-AAUIGXPGSA-M
• XLogP: -4.99
• TPSA: 170.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88502805) is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N\OC2CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CO)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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DDCFTOMWKGSVDM-AAUIGXPGSA-M. The full InChI is InChI=1S/C16H17N5O6S2.Na/c17-16-18-8(5-29-16)9(20-27-7-1-2-7)12(23)19-10-13(24)21-11(15(25)26)6(3-22)4-28-14(10)21;/h5,7,10,14,22H,1-4H2,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9+;/t10-,14-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 461.46 g/mol, XLogP of -4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-cyclopropyloxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88502805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).