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

C28H33FN7O7S2+ — CID 10747859

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

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10747859) has the molecular formula C28H33FN7O7S2+ and a molecular weight of 662.75 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10747859
• Molecular Formula: C28H33FN7O7S2+
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.19
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/C3CC[N+](C)(C)O3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCCF)c4nsc(N)n4)C(=O)N23)cc1
• InChI: InChI=1S/C28H32FN7O7S2/c1-36(2)12-10-19(43-36)9-6-17-15-44-26-21(31-24(37)20(33-42-13-11-29)23-32-28(30)45-34-23)25(38)35(26)22(17)27(39)41-14-16-4-7-18(40-3)8-5-16/h4-9,19,21,26H,10-15H2,1-3H3,(H2-,30,31,32,34,37)/p+1/b9-6+,33-20-/t19?,21-,26-/m1/s1
• InChIKey: IXLYXDXZXPUIAF-JNTBDNACSA-O
• XLogP: 1.55
• TPSA: 167.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10747859) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C/C3CC[N+](C)(C)O3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCCF)c4nsc(N)n4)C(=O)N23)cc1.

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

The InChIKey is IXLYXDXZXPUIAF-JNTBDNACSA-O. The full InChI is InChI=1S/C28H32FN7O7S2/c1-36(2)12-10-19(43-36)9-6-17-15-44-26-21(31-24(37)20(33-42-13-11-29)23-32-28(30)45-34-23)25(38)35(26)22(17)27(39)41-14-16-4-7-18(40-3)8-5-16/h4-9,19,21,26H,10-15H2,1-3H3,(H2-,30,31,32,34,37)/p+1/b9-6+,33-20-/t19?,21-,26-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 662.75 g/mol, XLogP of 1.55, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(E)-2-(2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10747859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).