(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H25FN7O6S2+ — CID 10721201

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10721201) has the molecular formula C20H25FN7O6S2+ and a molecular weight of 542.60 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10721201
• Molecular Formula: C20H25FN7O6S2+
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[N+]1(C)CC[C@H](/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCCF)c4nsc(N)n4)[C@H]3SC2)O1
• InChI: InChI=1S/C20H24FN7O6S2/c1-28(2)7-5-11(34-28)4-3-10-9-35-18-13(17(30)27(18)14(10)19(31)32)23-16(29)12(25-33-8-6-21)15-24-20(22)36-26-15/h3-4,11,13,18H,5-9H2,1-2H3,(H3-,22,23,24,26,29,31,32)/p+1/b4-3+,25-12-/t11-,13+,18+/m0/s1
• InChIKey: PVJJLXQLSITIAV-LWAOYRPFSA-O
• XLogP: -0.11
• TPSA: 169.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10721201) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(C)CC[C@H](/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCCF)c4nsc(N)n4)[C@H]3SC2)O1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PVJJLXQLSITIAV-LWAOYRPFSA-O. The full InChI is InChI=1S/C20H24FN7O6S2/c1-28(2)7-5-11(34-28)4-3-10-9-35-18-13(17(30)27(18)14(10)19(31)32)23-16(29)12(25-33-8-6-21)15-24-20(22)36-26-15/h3-4,11,13,18H,5-9H2,1-2H3,(H3-,22,23,24,26,29,31,32)/p+1/b4-3+,25-12-/t11-,13+,18+/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 542.60 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10721201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).