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

C32H24ClN3O2S — CID 18865473

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

(5'Z)-9-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865473) has the molecular formula C32H24ClN3O2S and a molecular weight of 550.08 g/mol. Its IUPAC name is (5'Z)-9-chloro-5'-[(2-methylphenyl)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-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 18865473
• Molecular Formula: C32H24ClN3O2S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.13
• IUPAC Name: (5'Z)-9-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: Cc1ccccc1/C=C1\SC(=O)N(c2ccccc2)C12Oc1ccc(Cl)cc1C1CC(c3ccccc3)=NN12
• InChI: InChI=1S/C32H24ClN3O2S/c1-21-10-8-9-13-23(21)18-30-32(35(31(37)39-30)25-14-6-3-7-15-25)36-28(26-19-24(33)16-17-29(26)38-32)20-27(34-36)22-11-4-2-5-12-22/h2-19,28H,20H2,1H3/b30-18-
• InChIKey: WAVVMPKWSHCAPO-YKQZZPSBSA-N
• XLogP: 8.26
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-chloro-5'-[(2-methylphenyl)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-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865473) is (5'Z)-9-chloro-5'-[(2-methylphenyl)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-chloro-5'-[(2-methylphenyl)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-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is Cc1ccccc1/C=C1\SC(=O)N(c2ccccc2)C12Oc1ccc(Cl)cc1C1CC(c3ccccc3)=NN12.

What is the InChIKey of (5'Z)-9-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The InChIKey is WAVVMPKWSHCAPO-YKQZZPSBSA-N. The full InChI is InChI=1S/C32H24ClN3O2S/c1-21-10-8-9-13-23(21)18-30-32(35(31(37)39-30)25-14-6-3-7-15-25)36-28(26-19-24(33)16-17-29(26)38-32)20-27(34-36)22-11-4-2-5-12-22/h2-19,28H,20H2,1H3/b30-18-.

What are the key properties of (5'Z)-9-chloro-5'-[(2-methylphenyl)methylidene]-2,3'-diphenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

(5'Z)-9-chloro-5'-[(2-methylphenyl)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 550.08 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-9-chloro-5'-[(2-methylphenyl)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 18865473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).