benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C46H36N8O5S3 — CID 87476725

About benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87476725) has the molecular formula C46H36N8O5S3 and a molecular weight of 877.05 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 87476725
• Molecular Formula: C46H36N8O5S3
• Molecular Weight: 877.05 g/mol
• Exact Mass: 876.20
• IUPAC Name: benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4nncs4)CC[C@H]23)ns1
• InChI: InChI=1S/C46H36N8O5S3/c47-44-50-40(53-62-44)37(52-59-46(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33)41(55)49-36-34-26-27-35(61-45-51-48-28-60-45)38(54(34)42(36)56)43(57)58-39(29-16-6-1-7-17-29)30-18-8-2-9-19-30/h1-25,28,34,36,39H,26-27H2,(H,49,55)(H2,47,50,53)/b52-37-/t34-,36+/m1/s1
• InChIKey: ZSBSYFNAYRTOJC-ZTZMSXBVSA-N
• XLogP: 7.51
• TPSA: 174.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.05
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87476725) is benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(Sc4nncs4)CC[C@H]23)ns1.

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

The InChIKey is ZSBSYFNAYRTOJC-ZTZMSXBVSA-N. The full InChI is InChI=1S/C46H36N8O5S3/c47-44-50-40(53-62-44)37(52-59-46(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33)41(55)49-36-34-26-27-35(61-45-51-48-28-60-45)38(54(34)42(36)56)43(57)58-39(29-16-6-1-7-17-29)30-18-8-2-9-19-30/h1-25,28,34,36,39H,26-27H2,(H,49,55)(H2,47,50,53)/b52-37-/t34-,36+/m1/s1.

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

benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 877.05 g/mol, XLogP of 7.51, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87476725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).