benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C65H49ClF3N5O8S2 — CID 86761857

About benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 86761857) has the molecular formula C65H49ClF3N5O8S2 and a molecular weight of 1184.72 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 86761857
• Molecular Formula: C65H49ClF3N5O8S2
• Molecular Weight: 1184.72 g/mol
• Exact Mass: 1183.27
• IUPAC Name: benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1=C(OS(=O)(=O)C(F)(F)F)CC[C@@H]2[C@H](NC(=O)/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)sc3Cl)C(=O)N12
• InChI: InChI=1S/C65H49ClF3N5O8S2/c66-58-54(71-62(83-58)72-63(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)55(73-82-64(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50)59(75)70-53-51-41-42-52(81-84(78,79)65(67,68)69)56(74(51)60(53)76)61(77)80-57(43-25-9-1-10-26-43)44-27-11-2-12-28-44/h1-40,51,53,57H,41-42H2,(H,70,75)(H,71,72)/b73-55+/t51-,53+/m1/s1
• InChIKey: JDTMZFLRRUQDAX-XYEGEYCMSA-N
• XLogP: 12.81
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.72
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 86761857) is benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(OS(=O)(=O)C(F)(F)F)CC[C@@H]2[C@H](NC(=O)/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)sc3Cl)C(=O)N12.

What is the InChIKey of benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JDTMZFLRRUQDAX-XYEGEYCMSA-N. The full InChI is InChI=1S/C65H49ClF3N5O8S2/c66-58-54(71-62(83-58)72-63(45-29-13-3-14-30-45,46-31-15-4-16-32-46)47-33-17-5-18-34-47)55(73-82-64(48-35-19-6-20-36-48,49-37-21-7-22-38-49)50-39-23-8-24-40-50)59(75)70-53-51-41-42-52(81-84(78,79)65(67,68)69)56(74(51)60(53)76)61(77)80-57(43-25-9-1-10-26-43)44-27-11-2-12-28-44/h1-40,51,53,57H,41-42H2,(H,70,75)(H,71,72)/b73-55+/t51-,53+/m1/s1.

What are the key properties of benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1184.72 g/mol, XLogP of 12.81, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 86761857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).