sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate

C22H20ClN6NaO6S2 — CID 100922980

About sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate

sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate (PubChem CID 100922980) has the molecular formula C22H20ClN6NaO6S2 and a molecular weight of 587.02 g/mol. Its IUPAC name is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate.

Molecular Properties

• Compound Name: sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate
• PubChem CID: 100922980
• Molecular Formula: C22H20ClN6NaO6S2
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.05
• IUPAC Name: sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate
• SMILES: Nc1nc(C(=N/OC2CCCC2)/C([O-])=N/C2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(Cl)no4)CSC23)cs1.[Na+]
• InChI: InChI=1S/C22H21ClN6O6S2.Na/c23-14-7-12(35-27-14)6-5-10-8-36-20-16(19(31)29(20)17(10)21(32)33)26-18(30)15(13-9-37-22(24)25-13)28-34-11-3-1-2-4-11;/h5-7,9,11,16,20H,1-4,8H2,(H2,24,25)(H,26,30)(H,32,33);/q;+1/p-1/b6-5+,28-15-
• InChIKey: UYIGGNQHTYBEDY-QGSLWRSSSA-M
• XLogP: -0.87
• TPSA: 179.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate?

The IUPAC name of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate (CID 100922980) is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate.

What is the SMILES notation for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate?

The canonical SMILES for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate is Nc1nc(C(=N/OC2CCCC2)/C([O-])=N/C2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(Cl)no4)CSC23)cs1.[Na+].

What is the InChIKey of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate?

The InChIKey is UYIGGNQHTYBEDY-QGSLWRSSSA-M. The full InChI is InChI=1S/C22H21ClN6O6S2.Na/c23-14-7-12(35-27-14)6-5-10-8-36-20-16(19(31)29(20)17(10)21(32)33)26-18(30)15(13-9-37-22(24)25-13)28-34-11-3-1-2-4-11;/h5-7,9,11,16,20H,1-4,8H2,(H2,24,25)(H,26,30)(H,32,33);/q;+1/p-1/b6-5+,28-15-;.

What are the key properties of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate?

sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate has a molecular weight of 587.02 g/mol, XLogP of -0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate is sourced from PubChem (CID 100922980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).