(5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one

C28H23N3O2S — CID 26288653

About (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one

(5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one (PubChem CID 26288653) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one.

Molecular Properties

• Compound Name: (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
• PubChem CID: 26288653
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one
• SMILES: CC(/C=C1\S[C@@]2(NC1=O)Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12)=C\c1ccccc1
• InChI: InChI=1S/C28H23N3O2S/c1-19(16-20-10-4-2-5-11-20)17-26-27(32)29-28(34-26)31-24(22-14-8-9-15-25(22)33-28)18-23(30-31)21-12-6-3-7-13-21/h2-17,24H,18H2,1H3,(H,29,32)/b19-16+,26-17-/t24-,28+/m0/s1
• InChIKey: GFHBDGMTSVGDQD-JDUZTGHUSA-N
• XLogP: 5.69
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?

The IUPAC name of (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one (CID 26288653) is (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one.

What is the SMILES notation for (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?

The canonical SMILES for (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one is CC(/C=C1\S[C@@]2(NC1=O)Oc1ccccc1[C@@H]1CC(c3ccccc3)=NN12)=C\c1ccccc1.

What is the InChIKey of (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?

The InChIKey is GFHBDGMTSVGDQD-JDUZTGHUSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-19(16-20-10-4-2-5-11-20)17-26-27(32)29-28(34-26)31-24(22-14-8-9-15-25(22)33-28)18-23(30-31)21-12-6-3-7-13-21/h2-17,24H,18H2,1H3,(H,29,32)/b19-16+,26-17-/t24-,28+/m0/s1.

What are the key properties of (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one?

(5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one has a molecular weight of 465.58 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,5'Z,10bS)-5'-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,2'-1,3-thiazolidine]-4'-one is sourced from PubChem (CID 26288653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).