[(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C52H43N5O7S2 — CID 88625173

About [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 88625173) has the molecular formula C52H43N5O7S2 and a molecular weight of 914.08 g/mol. Its IUPAC name is [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 88625173
• Molecular Formula: C52H43N5O7S2
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.26
• IUPAC Name: [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: COCC1=C(OC(=O)O)N2C(=O)C(NC(=O)/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3-c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1
• InChI: InChI=1S/C52H43N5O7S2/c1-62-32-35-33-65-48-45(46(59)57(48)47(35)63-50(60)61)55-44(58)31-53-64-52(39-25-13-5-14-26-39,40-27-15-6-16-28-40)42-30-18-17-29-41(42)43-34-66-49(54-43)56-51(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38/h2-31,34,45,48H,32-33H2,1H3,(H,54,56)(H,55,58)(H,60,61)/b53-31-/t45?,48-/m0/s1
• InChIKey: CWFCXEMRZBWHNH-OEYGCPMCSA-N
• XLogP: 9.46
• TPSA: 151.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	3
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 [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 88625173) is [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is COCC1=C(OC(=O)O)N2C(=O)C(NC(=O)/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3-c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1.

What is the InChIKey of [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is CWFCXEMRZBWHNH-OEYGCPMCSA-N. The full InChI is InChI=1S/C52H43N5O7S2/c1-62-32-35-33-65-48-45(46(59)57(48)47(35)63-50(60)61)55-44(58)31-53-64-52(39-25-13-5-14-26-39,40-27-15-6-16-28-40)42-30-18-17-29-41(42)43-34-66-49(54-43)56-51(36-19-7-2-8-20-36,37-21-9-3-10-22-37)38-23-11-4-12-24-38/h2-31,34,45,48H,32-33H2,1H3,(H,54,56)(H,55,58)(H,60,61)/b53-31-/t45?,48-/m0/s1.

What are the key properties of [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 914.08 g/mol, XLogP of 9.46, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-7-[[(2Z)-2-[diphenyl-[2-[2-(tritylamino)-1,3-thiazol-4-yl]phenyl]methoxy]iminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 88625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).