[6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate

C49H33N5O9S — CID 132942361

About [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate

[6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate (PubChem CID 132942361) has the molecular formula C49H33N5O9S and a molecular weight of 867.90 g/mol. Its IUPAC name is [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate.

Molecular Properties

• Compound Name: [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate
• PubChem CID: 132942361
• Molecular Formula: C49H33N5O9S
• Molecular Weight: 867.90 g/mol
• Exact Mass: 867.20
• IUPAC Name: [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate
• SMILES: [N-]=[N+]=Nc1ccc2c(CC(=O)N3CCN(c4ccc5c(c4)Oc4cc(OC(=O)c6ccccc6SC(=O)c6ccccc6)ccc4C54OC(=O)c5ccccc54)CC3)cc(=O)oc2c1
• InChI: InChI=1S/C49H33N5O9S/c50-52-51-31-14-17-34-30(25-45(56)62-40(34)26-31)24-44(55)54-22-20-53(21-23-54)32-15-18-38-41(27-32)61-42-28-33(16-19-39(42)49(38)37-12-6-4-10-35(37)47(58)63-49)60-46(57)36-11-5-7-13-43(36)64-48(59)29-8-2-1-3-9-29/h1-19,25-28H,20-24H2
• InChIKey: ZMHGZSHXHURLBW-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 181.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.90
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate?

The IUPAC name of [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate (CID 132942361) is [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate.

What is the SMILES notation for [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate?

The canonical SMILES for [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate is [N-]=[N+]=Nc1ccc2c(CC(=O)N3CCN(c4ccc5c(c4)Oc4cc(OC(=O)c6ccccc6SC(=O)c6ccccc6)ccc4C54OC(=O)c5ccccc54)CC3)cc(=O)oc2c1.

What is the InChIKey of [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate?

The InChIKey is ZMHGZSHXHURLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5O9S/c50-52-51-31-14-17-34-30(25-45(56)62-40(34)26-31)24-44(55)54-22-20-53(21-23-54)32-15-18-38-41(27-32)61-42-28-33(16-19-39(42)49(38)37-12-6-4-10-35(37)47(58)63-49)60-46(57)36-11-5-7-13-43(36)64-48(59)29-8-2-1-3-9-29/h1-19,25-28H,20-24H2.

What are the key properties of [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate?

[6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate has a molecular weight of 867.90 g/mol, XLogP of 9.35, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate is sourced from PubChem (CID 132942361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).