(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide

C28H32FIN6O7S2 — CID 10557149

About (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide (PubChem CID 10557149) has the molecular formula C28H32FIN6O7S2 and a molecular weight of 774.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide
• PubChem CID: 10557149
• Molecular Formula: C28H32FIN6O7S2
• Molecular Weight: 774.63 g/mol
• Exact Mass: 774.08
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/C3CC[N+](C)(C)O3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCF)c4csc(N)n4)C(=O)N23)cc1.[I-]
• InChI: InChI=1S/C28H31FN6O7S2.HI/c1-35(2)11-10-19(42-35)9-6-17-13-43-26-22(32-24(36)21(33-41-15-29)20-14-44-28(30)31-20)25(37)34(26)23(17)27(38)40-12-16-4-7-18(39-3)8-5-16;/h4-9,14,19,22,26H,10-13,15H2,1-3H3,(H2-,30,31,32,36);1H/b9-6+,33-21-;/t19?,22-,26-;/m1./s1
• InChIKey: RTXJCMQLOFUFGM-CSLRSFNTSA-N
• XLogP: -0.88
• TPSA: 154.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.63
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide (CID 10557149) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide is COc1ccc(COC(=O)C2=C(/C=C/C3CC[N+](C)(C)O3)CS[C@@H]3[C@H](NC(=O)/C(=N\OCF)c4csc(N)n4)C(=O)N23)cc1.[I-].

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide?

The InChIKey is RTXJCMQLOFUFGM-CSLRSFNTSA-N. The full InChI is InChI=1S/C28H31FN6O7S2.HI/c1-35(2)11-10-19(42-35)9-6-17-13-43-26-22(32-24(36)21(33-41-15-29)20-14-44-28(30)31-20)25(37)34(26)23(17)27(38)40-12-16-4-7-18(39-3)8-5-16;/h4-9,14,19,22,26H,10-13,15H2,1-3H3,(H2-,30,31,32,36);1H/b9-6+,33-21-;/t19?,22-,26-;/m1./s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide?

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide has a molecular weight of 774.63 g/mol, XLogP of -0.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)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 iodide is sourced from PubChem (CID 10557149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).