[(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate

C35H34N6O10S3 — CID 88615466

About [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate

[(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate (PubChem CID 88615466) has the molecular formula C35H34N6O10S3 and a molecular weight of 794.89 g/mol. Its IUPAC name is [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate.

Molecular Properties

• Compound Name: [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate
• PubChem CID: 88615466
• Molecular Formula: C35H34N6O10S3
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.15
• IUPAC Name: [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate
• SMILES: C=CC1=CN2C(=O)C(NC(=O)C(=NOCc3cccc[n+]3C)c3csc(N)n3)(C(=O)OC(c3ccccc3)c3ccc(O)cc3)[C@@H]2SC1.COS(=O)(=O)[O-]
• InChI: InChI=1S/C34H30N6O6S2.CH4O4S/c1-3-21-17-40-30(43)34(31(40)47-19-21,32(44)46-28(22-9-5-4-6-10-22)23-12-14-25(41)15-13-23)37-29(42)27(26-20-48-33(35)36-26)38-45-18-24-11-7-8-16-39(24)2;1-5-6(2,3)4/h3-17,20,28,31H,1,18-19H2,2H3,(H3-,35,36,37,41,42);1H3,(H,2,3,4)/t28?,31-,34?;/m0./s1
• InChIKey: SGDMCZBBXYZYKW-WYDNFOGGSA-N
• XLogP: 2.44
• TPSA: 226.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate?

The IUPAC name of [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate (CID 88615466) is [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate.

What is the SMILES notation for [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate?

The canonical SMILES for [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate is C=CC1=CN2C(=O)C(NC(=O)C(=NOCc3cccc[n+]3C)c3csc(N)n3)(C(=O)OC(c3ccccc3)c3ccc(O)cc3)[C@@H]2SC1.COS(=O)(=O)[O-].

What is the InChIKey of [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate?

The InChIKey is SGDMCZBBXYZYKW-WYDNFOGGSA-N. The full InChI is InChI=1S/C34H30N6O6S2.CH4O4S/c1-3-21-17-40-30(43)34(31(40)47-19-21,32(44)46-28(22-9-5-4-6-10-22)23-12-14-25(41)15-13-23)37-29(42)27(26-20-48-33(35)36-26)38-45-18-24-11-7-8-16-39(24)2;1-5-6(2,3)4/h3-17,20,28,31H,1,18-19H2,2H3,(H3-,35,36,37,41,42);1H3,(H,2,3,4)/t28?,31-,34?;/m0./s1.

What are the key properties of [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate?

[(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate has a molecular weight of 794.89 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-hydroxyphenyl)-phenylmethyl] (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate;methyl sulfate is sourced from PubChem (CID 88615466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).