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

C31H22BrN3O3S — CID 18865137

IUPAC(5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1S/C(=C\c2ccc(O)cc2)C2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H22BrN3O3S/c32-22-13-16-28-25(18-22)27-19-26(21-7-3-1-4-8-21)33-35(27)31(38-28)29(17-20-11-14-24(36)15-12-20)39-30(37)34(31)23-9-5-2-6-10-23/h1-18,27,36H,19H2/b29-17-
InChIKeyJBQBPJVQSIKEGO-RHANQZHGSA-N
MW596.51 g/mol
LogP7.77
Rot. Bonds3

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

(5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865137) has the molecular formula C31H22BrN3O3S and a molecular weight of 596.51 g/mol. Its IUPAC name is (5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[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'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID18865137
Molecular FormulaC31H22BrN3O3S
Molecular Weight596.51 g/mol
Exact Mass595.06
IUPAC Name(5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1S/C(=C\c2ccc(O)cc2)C2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H22BrN3O3S/c32-22-13-16-28-25(18-22)27-19-26(21-7-3-1-4-8-21)33-35(27)31(38-28)29(17-20-11-14-24(36)15-12-20)39-30(37)34(31)23-9-5-2-6-10-23/h1-18,27,36H,19H2/b29-17-
InChIKeyJBQBPJVQSIKEGO-RHANQZHGSA-N
XLogP7.77
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[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'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865137) is (5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[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'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[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'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1S/C(=C\c2ccc(O)cc2)C2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1.
What is the InChIKey of (5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is JBQBPJVQSIKEGO-RHANQZHGSA-N. The full InChI is InChI=1S/C31H22BrN3O3S/c32-22-13-16-28-25(18-22)27-19-26(21-7-3-1-4-8-21)33-35(27)31(38-28)29(17-20-11-14-24(36)15-12-20)39-30(37)34(31)23-9-5-2-6-10-23/h1-18,27,36H,19H2/b29-17-.
What are the key properties of (5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 596.51 g/mol, XLogP of 7.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-9-bromo-5'-[(4-hydroxyphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).