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

C34H24ClN5O2S — CID 6196169

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

(5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6196169) has the molecular formula C34H24ClN5O2S and a molecular weight of 602.12 g/mol. Its IUPAC name is (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

• Compound Name: (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
• PubChem CID: 6196169
• Molecular Formula: C34H24ClN5O2S
• Molecular Weight: 602.12 g/mol
• Exact Mass: 601.13
• IUPAC Name: (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]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(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C34H24ClN5O2S/c35-25-17-15-23(16-18-25)32-24(21-39(38-32)26-11-5-2-6-12-26)19-31-34(36-33(41)43-31)40-29(27-13-7-8-14-30(27)42-34)20-28(37-40)22-9-3-1-4-10-22/h1-19,21,29H,20H2,(H,36,41)/b31-19-
• InChIKey: SGIOVFIXRSKOJB-DXJNIWACSA-N
• XLogP: 7.89
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.12
LogP ≤ 5	7.89
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'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The IUPAC name of (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6196169) is (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]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'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?

The canonical SMILES for (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]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(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1.

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

The InChIKey is SGIOVFIXRSKOJB-DXJNIWACSA-N. The full InChI is InChI=1S/C34H24ClN5O2S/c35-25-17-15-23(16-18-25)32-24(21-39(38-32)26-11-5-2-6-12-26)19-31-34(36-33(41)43-31)40-29(27-13-7-8-14-30(27)42-34)20-28(37-40)22-9-3-1-4-10-22/h1-19,21,29H,20H2,(H,36,41)/b31-19-.

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

(5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 602.12 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5'Z)-5'-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6196169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).