5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C40H29N5O2S — CID 3444826

About 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 3444826) has the molecular formula C40H29N5O2S and a molecular weight of 643.77 g/mol. Its IUPAC name is 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 3444826
• Molecular Formula: C40H29N5O2S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.20
• IUPAC Name: 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S1
• InChI: InChI=1S/C40H29N5O2S/c46-39-41-40(45-36(32-18-10-11-19-37(32)47-40)26-34(43-45)29-14-6-2-7-15-29)38(48-39)24-27-20-22-31(23-21-27)44-35(30-16-8-3-9-17-30)25-33(42-44)28-12-4-1-5-13-28/h1-25,36H,26H2,(H,41,46)
• InChIKey: ZJANEVHNQQSIMH-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 3444826) is 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]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'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccccc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S1.

What is the InChIKey of 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is ZJANEVHNQQSIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N5O2S/c46-39-41-40(45-36(32-18-10-11-19-37(32)47-40)26-34(43-45)29-14-6-2-7-15-29)38(48-39)24-27-20-22-31(23-21-27)44-35(30-16-8-3-9-17-30)25-33(42-44)28-12-4-1-5-13-28/h1-25,36H,26H2,(H,41,46).

What are the key properties of 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 643.77 g/mol, XLogP of 8.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 3444826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).