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

C23H22N7NaO7S2 — CID 100922976

About sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate (PubChem CID 100922976) has the molecular formula C23H22N7NaO7S2 and a molecular weight of 595.60 g/mol. Its IUPAC name is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate
• PubChem CID: 100922976
• Molecular Formula: C23H22N7NaO7S2
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.09
• IUPAC Name: sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate
• SMILES: NC(=O)c1cc(/C=C/C2=C(C(=O)O)N3C(=O)C(/N=C([O-])/C(=N\OC4CCCC4)c4csc(N)n4)C3SC2)on1.[Na+]
• InChI: InChI=1S/C23H23N7O7S2.Na/c24-18(31)13-7-12(37-28-13)6-5-10-8-38-21-16(20(33)30(21)17(10)22(34)35)27-19(32)15(14-9-39-23(25)26-14)29-36-11-3-1-2-4-11;/h5-7,9,11,16,21H,1-4,8H2,(H2,24,31)(H2,25,26)(H,27,32)(H,34,35);/q;+1/p-1/b6-5+,29-15-
• InChIKey: KUTGUDRNHXXMOX-FRLMTWLOSA-M
• XLogP: -2.43
• TPSA: 222.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate (CID 100922976) is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate is NC(=O)c1cc(/C=C/C2=C(C(=O)O)N3C(=O)C(/N=C([O-])/C(=N\OC4CCCC4)c4csc(N)n4)C3SC2)on1.[Na+].

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

The InChIKey is KUTGUDRNHXXMOX-FRLMTWLOSA-M. The full InChI is InChI=1S/C23H23N7O7S2.Na/c24-18(31)13-7-12(37-28-13)6-5-10-8-38-21-16(20(33)30(21)17(10)22(34)35)27-19(32)15(14-9-39-23(25)26-14)29-36-11-3-1-2-4-11;/h5-7,9,11,16,21H,1-4,8H2,(H2,24,31)(H2,25,26)(H,27,32)(H,34,35);/q;+1/p-1/b6-5+,29-15-;.

What are the key properties of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-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-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate has a molecular weight of 595.60 g/mol, XLogP of -2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate is sourced from PubChem (CID 100922976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).