(5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C26H20BrN3O3S — CID 6247201

About (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6247201) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 6247201
• Molecular Formula: C26H20BrN3O3S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.04
• IUPAC Name: (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: COc1ccc(C2=NN3C(C2)c2ccccc2OC32NC(=O)S/C2=C\c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H20BrN3O3S/c1-32-19-12-8-17(9-13-19)21-15-22-20-4-2-3-5-23(20)33-26(30(22)29-21)24(34-25(31)28-26)14-16-6-10-18(27)11-7-16/h2-14,22H,15H2,1H3,(H,28,31)/b24-14-
• InChIKey: RSDJONFFOKYNAS-OYKKKHCWSA-N
• XLogP: 6.15
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6247201) is (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)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)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is COc1ccc(C2=NN3C(C2)c2ccccc2OC32NC(=O)S/C2=C\c2ccc(Br)cc2)cc1.

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

The InChIKey is RSDJONFFOKYNAS-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-32-19-12-8-17(9-13-19)21-15-22-20-4-2-3-5-23(20)33-26(30(22)29-21)24(34-25(31)28-26)14-16-6-10-18(27)11-7-16/h2-14,22H,15H2,1H3,(H,28,31)/b24-14-.

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

(5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 534.44 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-5'-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6247201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).