2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one

C19H17N3O2S — CID 3596087

About 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one (PubChem CID 3596087) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one.

Molecular Properties

• Compound Name: 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
• PubChem CID: 3596087
• Molecular Formula: C19H17N3O2S
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.10
• IUPAC Name: 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
• SMILES: O=C1NC2(CCS1)Oc1ccccc1C1CC(c3ccccc3)=NN12
• InChI: InChI=1S/C19H17N3O2S/c23-18-20-19(10-11-25-18)22-16(14-8-4-5-9-17(14)24-19)12-15(21-22)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,23)
• InChIKey: OEAITSXEKASUBS-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	3.73
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 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

The IUPAC name of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one (CID 3596087) is 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one.

What is the SMILES notation for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

The canonical SMILES for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one is O=C1NC2(CCS1)Oc1ccccc1C1CC(c3ccccc3)=NN12.

What is the InChIKey of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

The InChIKey is OEAITSXEKASUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-18-20-19(10-11-25-18)22-16(14-8-4-5-9-17(14)24-19)12-15(21-22)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,23).

What are the key properties of 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one?

2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one has a molecular weight of 351.43 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one is sourced from PubChem (CID 3596087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).