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

C31H22FN3O2S — CID 18865121

IUPAC(5'Z)-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(Oc3ccccc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H22FN3O2S/c32-23-17-15-21(16-18-23)19-29-31(34(30(36)38-29)24-11-5-2-6-12-24)35-27(25-13-7-8-14-28(25)37-31)20-26(33-35)22-9-3-1-4-10-22/h1-19,27H,20H2/b29-19-
InChIKeyKUIATSSTBNGKOT-CEUNXORHSA-N
MW519.60 g/mol
LogP7.44
Rot. Bonds3

About (5'Z)-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)-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 18865121) has the molecular formula C31H22FN3O2S and a molecular weight of 519.60 g/mol. Its IUPAC name is (5'Z)-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)-5'-[(4-fluorophenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID18865121
Molecular FormulaC31H22FN3O2S
Molecular Weight519.60 g/mol
Exact Mass519.14
IUPAC Name(5'Z)-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(Oc3ccccc3C3CC(c4ccccc4)=NN32)N1c1ccccc1
InChIInChI=1S/C31H22FN3O2S/c32-23-17-15-21(16-18-23)19-29-31(34(30(36)38-29)24-11-5-2-6-12-24)35-27(25-13-7-8-14-28(25)37-31)20-26(33-35)22-9-3-1-4-10-22/h1-19,27H,20H2/b29-19-
InChIKeyKUIATSSTBNGKOT-CEUNXORHSA-N
XLogP7.44
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-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)-5'-[(4-fluorophenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865121) is (5'Z)-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)-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)-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(Oc3ccccc3C3CC(c4ccccc4)=NN32)N1c1ccccc1.
What is the InChIKey of (5'Z)-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 KUIATSSTBNGKOT-CEUNXORHSA-N. The full InChI is InChI=1S/C31H22FN3O2S/c32-23-17-15-21(16-18-23)19-29-31(34(30(36)38-29)24-11-5-2-6-12-24)35-27(25-13-7-8-14-28(25)37-31)20-26(33-35)22-9-3-1-4-10-22/h1-19,27H,20H2/b29-19-.
What are the key properties of (5'Z)-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)-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 519.60 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-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 18865121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).