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

C69H53ClN6O5S2 — CID 90729753

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

benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90729753) has the molecular formula C69H53ClN6O5S2 and a molecular weight of 1145.81 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90729753
• Molecular Formula: C69H53ClN6O5S2
• Molecular Weight: 1145.81 g/mol
• Exact Mass: 1144.32
• IUPAC Name: benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3ccncc3)CC[C@H]12)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl
• InChI: InChI=1S/C69H53ClN6O5S2/c70-63-59(73-67(83-63)74-68(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51)60(75-81-69(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54)64(77)72-58-56-41-42-57(82-55-43-45-71-46-44-55)61(76(56)65(58)78)66(79)80-62(47-25-9-1-10-26-47)48-27-11-2-12-28-48/h1-40,43-46,56,58,62H,41-42H2,(H,72,77)(H,73,74)/t56-,58+/m1/s1
• InChIKey: NPGMADORBURZCF-RXLJRNSNSA-N
• XLogP: 14.13
• TPSA: 135.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.81
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90729753) is benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3ccncc3)CC[C@H]12)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl.

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

The InChIKey is NPGMADORBURZCF-RXLJRNSNSA-N. The full InChI is InChI=1S/C69H53ClN6O5S2/c70-63-59(73-67(83-63)74-68(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51)60(75-81-69(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54)64(77)72-58-56-41-42-57(82-55-43-45-71-46-44-55)61(76(56)65(58)78)66(79)80-62(47-25-9-1-10-26-47)48-27-11-2-12-28-48/h1-40,43-46,56,58,62H,41-42H2,(H,72,77)(H,73,74)/t56-,58+/m1/s1.

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

benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1145.81 g/mol, XLogP of 14.13, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-pyridin-4-ylsulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90729753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).