sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H22N7NaO7S2 — CID 23679109

About sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23679109) has the molecular formula C23H22N7NaO7S2 and a molecular weight of 595.60 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23679109
• Molecular Formula: C23H22N7NaO7S2
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.09
• IUPAC Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)c1cc(/C=C\C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3SC2)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-;/t16-,21-;/m1./s1
• InChIKey: KUTGUDRNHXXMOX-MELVDPMESA-M
• XLogP: -3.40
• TPSA: 219.16 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	-3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23679109) is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)c1cc(/C=C\C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3SC2)on1.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KUTGUDRNHXXMOX-MELVDPMESA-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-;/t16-,21-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 595.60 g/mol, XLogP of -3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23679109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).