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

C25H18BrN3O3S — CID 18865111

IUPAC(5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2O)S1
InChIInChI=1S/C25H18BrN3O3S/c26-17-10-11-22-18(13-17)20-14-19(15-6-2-1-3-7-15)28-29(20)25(32-22)23(33-24(31)27-25)12-16-8-4-5-9-21(16)30/h1-13,20,30H,14H2,(H,27,31)/b23-12-
InChIKeyBJDRZTHEOZKHHY-FMCGGJTJSA-N
MW520.41 g/mol
LogP5.85
Rot. Bonds2

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

(5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865111) has the molecular formula C25H18BrN3O3S and a molecular weight of 520.41 g/mol. Its IUPAC name is (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID18865111
Molecular FormulaC25H18BrN3O3S
Molecular Weight520.41 g/mol
Exact Mass519.03
IUPAC Name(5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2ccccc2O)S1
InChIInChI=1S/C25H18BrN3O3S/c26-17-10-11-22-18(13-17)20-14-19(15-6-2-1-3-7-15)28-29(20)25(32-22)23(33-24(31)27-25)12-16-8-4-5-9-21(16)30/h1-13,20,30H,14H2,(H,27,31)/b23-12-
InChIKeyBJDRZTHEOZKHHY-FMCGGJTJSA-N
XLogP5.85
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.41
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865111) is (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)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'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-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/c2ccccc2O)S1.
What is the InChIKey of (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is BJDRZTHEOZKHHY-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H18BrN3O3S/c26-17-10-11-22-18(13-17)20-14-19(15-6-2-1-3-7-15)28-29(20)25(32-22)23(33-24(31)27-25)12-16-8-4-5-9-21(16)30/h1-13,20,30H,14H2,(H,27,31)/b23-12-.
What are the key properties of (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 520.41 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-9-bromo-5'-[(2-hydroxyphenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).