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

C31H21BrFN3O2S — CID 18865145

IUPAC(5'Z)-9-bromo-5'-[(4-fluorophenyl)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(F)cc2)C2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H21BrFN3O2S/c32-22-13-16-28-25(18-22)27-19-26(21-7-3-1-4-8-21)34-36(27)31(38-28)29(17-20-11-14-23(33)15-12-20)39-30(37)35(31)24-9-5-2-6-10-24/h1-18,27H,19H2/b29-17-
InChIKeyFPNZTZNQMHZOFV-RHANQZHGSA-N
MW598.50 g/mol
LogP8.20
Rot. Bonds3

About (5'Z)-9-bromo-5'-[(4-fluorophenyl)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-fluorophenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865145) has the molecular formula C31H21BrFN3O2S and a molecular weight of 598.50 g/mol. Its IUPAC name is (5'Z)-9-bromo-5'-[(4-fluorophenyl)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-fluorophenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID18865145
Molecular FormulaC31H21BrFN3O2S
Molecular Weight598.50 g/mol
Exact Mass597.05
IUPAC Name(5'Z)-9-bromo-5'-[(4-fluorophenyl)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(F)cc2)C2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H21BrFN3O2S/c32-22-13-16-28-25(18-22)27-19-26(21-7-3-1-4-8-21)34-36(27)31(38-28)29(17-20-11-14-23(33)15-12-20)39-30(37)35(31)24-9-5-2-6-10-24/h1-18,27H,19H2/b29-17-
InChIKeyFPNZTZNQMHZOFV-RHANQZHGSA-N
XLogP8.20
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-bromo-5'-[(4-fluorophenyl)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-fluorophenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865145) is (5'Z)-9-bromo-5'-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)cc2)C2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)N1c1ccccc1.
What is the InChIKey of (5'Z)-9-bromo-5'-[(4-fluorophenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is FPNZTZNQMHZOFV-RHANQZHGSA-N. The full InChI is InChI=1S/C31H21BrFN3O2S/c32-22-13-16-28-25(18-22)27-19-26(21-7-3-1-4-8-21)34-36(27)31(38-28)29(17-20-11-14-23(33)15-12-20)39-30(37)35(31)24-9-5-2-6-10-24/h1-18,27H,19H2/b29-17-.
What are the key properties of (5'Z)-9-bromo-5'-[(4-fluorophenyl)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-fluorophenyl)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 598.50 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-9-bromo-5'-[(4-fluorophenyl)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 18865145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).