sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate

C15H16N5NaO6S3 — CID 136864692

About sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate

sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate (PubChem CID 136864692) has the molecular formula C15H16N5NaO6S3 and a molecular weight of 481.51 g/mol. Its IUPAC name is sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate.

Molecular Properties

• Compound Name: sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate
• PubChem CID: 136864692
• Molecular Formula: C15H16N5NaO6S3
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.02
• IUPAC Name: sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate
• SMILES: COCCSC1=C(C(=O)O)N2C(=O)[C@@H](/N=C([O-])/C(=N/O)c3csc(N)n3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C15H17N5O6S3.Na/c1-26-2-3-27-7-5-28-13-9(12(22)20(13)10(7)14(23)24)18-11(21)8(19-25)6-4-29-15(16)17-6;/h4,9,13,25H,2-3,5H2,1H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8+;/t9-,13-;/m1./s1
• InChIKey: ZYTOFAKHHQMZDW-YBACCBCGSA-M
• XLogP: -3.37
• TPSA: 173.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?

The IUPAC name of sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate (CID 136864692) is sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate.

What is the SMILES notation for sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?

The canonical SMILES for sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate is COCCSC1=C(C(=O)O)N2C(=O)[C@@H](/N=C([O-])/C(=N/O)c3csc(N)n3)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?

The InChIKey is ZYTOFAKHHQMZDW-YBACCBCGSA-M. The full InChI is InChI=1S/C15H17N5O6S3.Na/c1-26-2-3-27-7-5-28-13-9(12(22)20(13)10(7)14(23)24)18-11(21)8(19-25)6-4-29-15(16)17-6;/h4,9,13,25H,2-3,5H2,1H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8+;/t9-,13-;/m1./s1.

What are the key properties of sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?

sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate has a molecular weight of 481.51 g/mol, XLogP of -3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate is sourced from PubChem (CID 136864692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).