(5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C31H22BrN3O2S — CID 18865452

About (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865452) has the molecular formula C31H22BrN3O2S and a molecular weight of 580.51 g/mol. Its IUPAC name is (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 18865452
• Molecular Formula: C31H22BrN3O2S
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.06
• IUPAC Name: (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[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/c2ccc(-c3ccccc3)cc2)S1
• InChI: InChI=1S/C31H22BrN3O2S/c32-24-15-16-28-25(18-24)27-19-26(23-9-5-2-6-10-23)34-35(27)31(37-28)29(38-30(36)33-31)17-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-18,27H,19H2,(H,33,36)/b29-17-
• InChIKey: MUPOKJVIXDSQGV-RHANQZHGSA-N
• XLogP: 7.81
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	7.81
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)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865452) is (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

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

The canonical SMILES for (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[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/c2ccc(-c3ccccc3)cc2)S1.

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

The InChIKey is MUPOKJVIXDSQGV-RHANQZHGSA-N. The full InChI is InChI=1S/C31H22BrN3O2S/c32-24-15-16-28-25(18-24)27-19-26(23-9-5-2-6-10-23)34-35(27)31(37-28)29(38-30(36)33-31)17-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-18,27H,19H2,(H,33,36)/b29-17-.

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

(5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 580.51 g/mol, XLogP of 7.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-9-bromo-2-phenyl-5'-[(4-phenylphenyl)methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).