(5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C25H18BrN3O2S — CID 6043172

About (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6043172) has the molecular formula C25H18BrN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 6043172
• Molecular Formula: C25H18BrN3O2S
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.03
• IUPAC Name: (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2)S1
• InChI: InChI=1S/C25H18BrN3O2S/c26-18-11-12-22-19(14-18)21-15-20(17-9-5-2-6-10-17)28-29(21)25(31-22)23(32-24(30)27-25)13-16-7-3-1-4-8-16/h1-14,21H,15H2,(H,27,30)/b23-13-
• InChIKey: OJCKNGKOBWZDTO-QRVIBDJDSA-N
• XLogP: 6.14
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	6.14
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 (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6043172) is (5'Z)-5'-benzylidene-9-bromo-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'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2)S1.

What is the InChIKey of (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is OJCKNGKOBWZDTO-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c26-18-11-12-22-19(14-18)21-15-20(17-9-5-2-6-10-17)28-29(21)25(31-22)23(32-24(30)27-25)13-16-7-3-1-4-8-16/h1-14,21H,15H2,(H,27,30)/b23-13-.

What are the key properties of (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

(5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 504.41 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-5'-benzylidene-9-bromo-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6043172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).