9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one

C19H15BrClN3O2S — CID 4256765

About 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one

9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one (PubChem CID 4256765) has the molecular formula C19H15BrClN3O2S and a molecular weight of 464.77 g/mol. Its IUPAC name is 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one.

Molecular Properties

• Compound Name: 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
• PubChem CID: 4256765
• Molecular Formula: C19H15BrClN3O2S
• Molecular Weight: 464.77 g/mol
• Exact Mass: 462.98
• IUPAC Name: 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
• SMILES: O=C1NC2(CCS1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)cc3)=NN12
• InChI: InChI=1S/C19H15BrClN3O2S/c20-12-3-6-17-14(9-12)16-10-15(11-1-4-13(21)5-2-11)23-24(16)19(26-17)7-8-27-18(25)22-19/h1-6,9,16H,7-8,10H2,(H,22,25)
• InChIKey: DWIQZPBSSCPVMZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.77
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

The IUPAC name of 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one (CID 4256765) is 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one.

What is the SMILES notation for 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

The canonical SMILES for 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one is O=C1NC2(CCS1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)cc3)=NN12.

What is the InChIKey of 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

The InChIKey is DWIQZPBSSCPVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O2S/c20-12-3-6-17-14(9-12)16-10-15(11-1-4-13(21)5-2-11)23-24(16)19(26-17)7-8-27-18(25)22-19/h1-6,9,16H,7-8,10H2,(H,22,25).

What are the key properties of 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one has a molecular weight of 464.77 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one is sourced from PubChem (CID 4256765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).