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

C21H17N6NaO6S2 — CID 131716360

About sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131716360) has the molecular formula C21H17N6NaO6S2 and a molecular weight of 536.53 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131716360
• Molecular Formula: C21H17N6NaO6S2
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.05
• IUPAC Name: sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OCc3ccc(C#N)cc3)CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C21H18N6O6S2.Na/c1-32-26-14(12-8-35-21(23)24-12)17(28)25-15-18(29)27-16(20(30)31)13(9-34-19(15)27)33-7-11-4-2-10(6-22)3-5-11;/h2-5,8,15,19H,7,9H2,1H3,(H2,23,24)(H,25,28)(H,30,31);/q;+1/p-1/b26-14+;/t15-,19-;/m1./s1
• InChIKey: UQZZHRTTYXPFMY-KYFBGCPLSA-M
• XLogP: -3.47
• TPSA: 183.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131716360) is sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(OCc3ccc(C#N)cc3)CS[C@H]12)c1csc(N)n1.[Na+].

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

The InChIKey is UQZZHRTTYXPFMY-KYFBGCPLSA-M. The full InChI is InChI=1S/C21H18N6O6S2.Na/c1-32-26-14(12-8-35-21(23)24-12)17(28)25-15-18(29)27-16(20(30)31)13(9-34-19(15)27)33-7-11-4-2-10(6-22)3-5-11;/h2-5,8,15,19H,7,9H2,1H3,(H2,23,24)(H,25,28)(H,30,31);/q;+1/p-1/b26-14+;/t15-,19-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 536.53 g/mol, XLogP of -3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-methoxyiminoacetyl]amino]-3-[(4-cyanophenyl)methoxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131716360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).