(5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C23H16ClN3O2S2 — CID 18865100

About (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 18865100) has the molecular formula C23H16ClN3O2S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 18865100
• Molecular Formula: C23H16ClN3O2S2
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.04
• IUPAC Name: (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• SMILES: O=C1NC2(Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2cccs2)S1
• InChI: InChI=1S/C23H16ClN3O2S2/c24-15-8-9-20-17(11-15)19-13-18(14-5-2-1-3-6-14)26-27(19)23(29-20)21(31-22(28)25-23)12-16-7-4-10-30-16/h1-12,19H,13H2,(H,25,28)/b21-12-
• InChIKey: AHISQZBJKPPCDG-MTJSOVHGSA-N
• XLogP: 6.10
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 18865100) is (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[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-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Cl)cc3C3CC(c4ccccc4)=NN32)/C(=C/c2cccs2)S1.

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

The InChIKey is AHISQZBJKPPCDG-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H16ClN3O2S2/c24-15-8-9-20-17(11-15)19-13-18(14-5-2-1-3-6-14)26-27(19)23(29-20)21(31-22(28)25-23)12-16-7-4-10-30-16/h1-12,19H,13H2,(H,25,28)/b21-12-.

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

(5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 465.99 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-9-chloro-2-phenyl-5'-(thiophen-2-ylmethylidene)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 18865100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).