5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C29H20N4O5S — CID 4710066

About 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 4710066) has the molecular formula C29H20N4O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 4710066
• Molecular Formula: C29H20N4O5S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.12
• IUPAC Name: 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
• InChI: InChI=1S/C29H20N4O5S/c34-28-30-29(27(39-28)16-21-13-14-25(37-21)19-9-6-10-20(15-19)33(35)36)32-24(22-11-4-5-12-26(22)38-29)17-23(31-32)18-7-2-1-3-8-18/h1-16,24H,17H2,(H,30,34)
• InChIKey: HZDCAODIDMSCSA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 4710066) is 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

What is the SMILES notation for 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1.

What is the InChIKey of 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is HZDCAODIDMSCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O5S/c34-28-30-29(27(39-28)16-21-13-14-25(37-21)19-9-6-10-20(15-19)33(35)36)32-24(22-11-4-5-12-26(22)38-29)17-23(31-32)18-7-2-1-3-8-18/h1-16,24H,17H2,(H,30,34).

What are the key properties of 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 536.57 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 4710066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).